N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide

C28H31ClN4O3S — CID 46078256

IUPACN-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(C2c3ccsc3CCN2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)C(C)C2)cc1
InChIInChI=1S/C28H31ClN4O3S/c1-19-17-31(13-14-33(19)28(35)30-22-5-3-4-21(29)16-22)26(34)18-32-12-10-25-24(11-15-37-25)27(32)20-6-8-23(36-2)9-7-20/h3-9,11,15-16,19,27H,10,12-14,17-18H2,1-2H3,(H,30,35)
InChIKeyVIWUNFPAPGVQTB-UHFFFAOYSA-N
MW539.10 g/mol
LogP5.12
Rot. Bonds5

About N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide

N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide (PubChem CID 46078256) has the molecular formula C28H31ClN4O3S and a molecular weight of 539.10 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide
PubChem CID46078256
Molecular FormulaC28H31ClN4O3S
Molecular Weight539.10 g/mol
Exact Mass538.18
IUPAC NameN-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(C2c3ccsc3CCN2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)C(C)C2)cc1
InChIInChI=1S/C28H31ClN4O3S/c1-19-17-31(13-14-33(19)28(35)30-22-5-3-4-21(29)16-22)26(34)18-32-12-10-25-24(11-15-37-25)27(32)20-6-8-23(36-2)9-7-20/h3-9,11,15-16,19,27H,10,12-14,17-18H2,1-2H3,(H,30,35)
InChIKeyVIWUNFPAPGVQTB-UHFFFAOYSA-N
XLogP5.12
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazine-1-carboxamide
CID 46078252
1-[(3S)-4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93007948
1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078126
1-[(2R)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 98637783
1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93007973
1-[(2S)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 99731529
2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
CID 46078143
1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
CID 98396583
1-[(3S)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99731395
1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078128
1-[(3S)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98342572
ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate
CID 42876128

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide (CID 46078256) is N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide is COc1ccc(C2c3ccsc3CCN2CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)C(C)C2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is VIWUNFPAPGVQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S/c1-19-17-31(13-14-33(19)28(35)30-22-5-3-4-21(29)16-22)26(34)18-32-12-10-25-24(11-15-37-25)27(32)20-6-8-23(36-2)9-7-20/h3-9,11,15-16,19,27H,10,12-14,17-18H2,1-2H3,(H,30,35).
What are the key properties of N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 539.10 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 46078256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).