methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate

C28H32N4O5S2 — CID 20635350

IUPACmethyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2OC)CC1
InChIInChI=1S/C28H32N4O5S2/c1-31(2)20-7-5-19(6-8-20)26(34)30-28-29-17-25(39-28)38-21-9-10-23(36-3)22(16-21)27(35)32-13-11-18(12-14-32)15-24(33)37-4/h5-10,16-18H,11-15H2,1-4H3,(H,29,30,34)
InChIKeyGAIGXNAVUGPBDK-UHFFFAOYSA-N
MW568.72 g/mol
LogP5.04
Rot. Bonds9

About methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate

methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate (PubChem CID 20635350) has the molecular formula C28H32N4O5S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate
PubChem CID20635350
Molecular FormulaC28H32N4O5S2
Molecular Weight568.72 g/mol
Exact Mass568.18
IUPAC Namemethyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2OC)CC1
InChIInChI=1S/C28H32N4O5S2/c1-31(2)20-7-5-19(6-8-20)26(34)30-28-29-17-25(39-28)38-21-9-10-23(36-3)22(16-21)27(35)32-13-11-18(12-14-32)15-24(33)37-4/h5-10,16-18H,11-15H2,1-4H3,(H,29,30,34)
InChIKeyGAIGXNAVUGPBDK-UHFFFAOYSA-N
XLogP5.04
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
CID 10165758
N-[5-[4-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 20635500
N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
CID 118657394
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 168849856
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]benzamide
CID 76961553
N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 168849854
4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
CID 170035654
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide
CID 168849862
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide
CID 170037051
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 134517721
4-(dimethylamino)-N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]benzamide
CID 108557899
N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(3-propoxypropanoyl)piperazin-1-yl]benzamide
CID 168849878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate (CID 20635350) is methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2OC)CC1.
What is the InChIKey of methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate?
The InChIKey is GAIGXNAVUGPBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S2/c1-31(2)20-7-5-19(6-8-20)26(34)30-28-29-17-25(39-28)38-21-9-10-23(36-3)22(16-21)27(35)32-13-11-18(12-14-32)15-24(33)37-4/h5-10,16-18H,11-15H2,1-4H3,(H,29,30,34).
What are the key properties of methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate?
methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate has a molecular weight of 568.72 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 20635350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).