6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C24H25N5O2S2 — CID 90014655

IUPAC6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCC1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C24H25N5O2S2/c1-13-6-8-29(9-7-13)23(30)14-2-4-16-18(10-14)32-22-20(16)21(25-12-26-22)27-15-3-5-17-19(11-15)33-24(31)28-17/h3,5,11-14H,2,4,6-10H2,1H3,(H,28,31)(H,25,26,27)
InChIKeyCHTVXDMQPZDPDC-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.70
Rot. Bonds3

About 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014655) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014655
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC Name6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCC1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1
InChIInChI=1S/C24H25N5O2S2/c1-13-6-8-29(9-7-13)23(30)14-2-4-16-18(10-14)32-22-20(16)21(25-12-26-22)27-15-3-5-17-19(11-15)33-24(31)28-17/h3,5,11-14H,2,4,6-10H2,1H3,(H,28,31)(H,25,26,27)
InChIKeyCHTVXDMQPZDPDC-UHFFFAOYSA-N
XLogP4.70
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thienopyrimidine deriv. 53
CID 6540008
N-{2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]phenyl}propanamide
CID 1050686
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 2489283
N-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]butanamide
CID 2946517
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 24980802
N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
CID 118715743
N-[4-(3-fluoro-4-piperidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
CID 118715747
N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
CID 118715748
N'-hydroxy-N-[4-(4-pyrrolidin-1-ylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide
CID 118715749

Frequently Asked Questions

What is the IUPAC name of 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014655) is 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is CC1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)CC1.
What is the InChIKey of 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is CHTVXDMQPZDPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-13-6-8-29(9-7-13)23(30)14-2-4-16-18(10-14)32-22-20(16)21(25-12-26-22)27-15-3-5-17-19(11-15)33-24(31)28-17/h3,5,11-14H,2,4,6-10H2,1H3,(H,28,31)(H,25,26,27).
What are the key properties of 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 479.63 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(4-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90014655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).