3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide

C95H89N17O13S2 — CID 158105781

IUPAC3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
SMILESCN(C)c1cccc(C(=O)Nc2ccccc2-c2nc3ncccc3o2)c1.COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(CO)c1CO.COc1cc(C(=O)Nc2ccccc2-c2nc3ncccc3o2)cc(OC)c1OC.O=C(Nc1ccccc1-c1nc2scc(CN3CC[C@@H](O)C3)n2n1)c1ccc2ccccc2c1
InChIInChI=1S/C26H29N5O4S.C26H23N5O2S.C22H19N3O5.C21H18N4O2/c1-35-24-11-17(10-18(14-32)21(24)15-33)25(34)28-22-5-3-2-4-20(22)23-13-31-19(16-36-26(31)29-23)12-30-8-6-27-7-9-30;32-21-11-12-30(15-21)14-20-16-34-26-28-24(29-31(20)26)22-7-3-4-8-23(22)27-25(33)19-10-9-17-5-1-2-6-18(17)13-19;1-27-17-11-13(12-18(28-2)19(17)29-3)21(26)24-15-8-5-4-7-14(15)22-25-20-16(30-22)9-6-10-23-20;1-25(2)15-8-5-7-14(13-15)20(26)23-17-10-4-3-9-16(17)21-24-19-18(27-21)11-6-12-22-19/h2-5,10-11,13,16,27,32-33H,6-9,12,14-15H2,1H3,(H,28,34);1-10,13,16,21,32H,11-12,14-15H2,(H,27,33);4-12H,1-3H3,(H,24,26);3-13H,1-2H3,(H,23,26)/t;21-;;/m.1../s1
InChIKeyFPUQQYMATCQEHW-RCDJZIPNSA-N
MW1741.00 g/mol
LogP15.52
Rot. Bonds23

About 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide

3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide (PubChem CID 158105781) has the molecular formula C95H89N17O13S2 and a molecular weight of 1741.00 g/mol. Its IUPAC name is 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
PubChem CID158105781
Molecular FormulaC95H89N17O13S2
Molecular Weight1741.00 g/mol
Exact Mass1739.63
IUPAC Name3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
SMILESCN(C)c1cccc(C(=O)Nc2ccccc2-c2nc3ncccc3o2)c1.COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(CO)c1CO.COc1cc(C(=O)Nc2ccccc2-c2nc3ncccc3o2)cc(OC)c1OC.O=C(Nc1ccccc1-c1nc2scc(CN3CC[C@@H](O)C3)n2n1)c1ccc2ccccc2c1
InChIInChI=1S/C26H29N5O4S.C26H23N5O2S.C22H19N3O5.C21H18N4O2/c1-35-24-11-17(10-18(14-32)21(24)15-33)25(34)28-22-5-3-2-4-20(22)23-13-31-19(16-36-26(31)29-23)12-30-8-6-27-7-9-30;32-21-11-12-30(15-21)14-20-16-34-26-28-24(29-31(20)26)22-7-3-4-8-23(22)27-25(33)19-10-9-17-5-1-2-6-18(17)13-19;1-27-17-11-13(12-18(28-2)19(17)29-3)21(26)24-15-8-5-4-7-14(15)22-25-20-16(30-22)9-6-10-23-20;1-25(2)15-8-5-7-14(13-15)20(26)23-17-10-4-3-9-16(17)21-24-19-18(27-21)11-6-12-22-19/h2-5,10-11,13,16,27,32-33H,6-9,12,14-15H2,1H3,(H,28,34);1-10,13,16,21,32H,11-12,14-15H2,(H,27,33);4-12H,1-3H3,(H,24,26);3-13H,1-2H3,(H,23,26)/t;21-;;/m.1../s1
InChIKeyFPUQQYMATCQEHW-RCDJZIPNSA-N
XLogP15.52
TPSA361.09 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001741.00
LogP ≤ 515.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
The IUPAC name of 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide (CID 158105781) is 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide.
What is the SMILES notation for 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
The canonical SMILES for 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide is CN(C)c1cccc(C(=O)Nc2ccccc2-c2nc3ncccc3o2)c1.COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(CO)c1CO.COc1cc(C(=O)Nc2ccccc2-c2nc3ncccc3o2)cc(OC)c1OC.O=C(Nc1ccccc1-c1nc2scc(CN3CC[C@@H](O)C3)n2n1)c1ccc2ccccc2c1.
What is the InChIKey of 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
The InChIKey is FPUQQYMATCQEHW-RCDJZIPNSA-N. The full InChI is InChI=1S/C26H29N5O4S.C26H23N5O2S.C22H19N3O5.C21H18N4O2/c1-35-24-11-17(10-18(14-32)21(24)15-33)25(34)28-22-5-3-2-4-20(22)23-13-31-19(16-36-26(31)29-23)12-30-8-6-27-7-9-30;32-21-11-12-30(15-21)14-20-16-34-26-28-24(29-31(20)26)22-7-3-4-8-23(22)27-25(33)19-10-9-17-5-1-2-6-18(17)13-19;1-27-17-11-13(12-18(28-2)19(17)29-3)21(26)24-15-8-5-4-7-14(15)22-25-20-16(30-22)9-6-10-23-20;1-25(2)15-8-5-7-14(13-15)20(26)23-17-10-4-3-9-16(17)21-24-19-18(27-21)11-6-12-22-19/h2-5,10-11,13,16,27,32-33H,6-9,12,14-15H2,1H3,(H,28,34);1-10,13,16,21,32H,11-12,14-15H2,(H,27,33);4-12H,1-3H3,(H,24,26);3-13H,1-2H3,(H,23,26)/t;21-;;/m.1../s1.
What are the key properties of 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide has a molecular weight of 1741.00 g/mol, XLogP of 15.52, 23 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(hydroxymethyl)-5-methoxy-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide;3-(dimethylamino)-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide;N-[2-[6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]naphthalene-2-carboxamide;3,4,5-trimethoxy-N-[2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 158105781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).