N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide

C27H29ClN4O2S — CID 136576170

IUPACN-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(CC(=O)N3CCc4sccc4C3c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C27H29ClN4O2S/c1-19-7-8-21(17-23(19)28)29-27(34)31-14-12-30(13-15-31)18-25(33)32-11-9-24-22(10-16-35-24)26(32)20-5-3-2-4-6-20/h2-8,10,16-17,26H,9,11-15,18H2,1H3,(H,29,34)
InChIKeyNZLFDMJVDOGCAZ-UHFFFAOYSA-N
MW509.08 g/mol
LogP5.03
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide (PubChem CID 136576170) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide
PubChem CID136576170
Molecular FormulaC27H29ClN4O2S
Molecular Weight509.08 g/mol
Exact Mass508.17
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(CC(=O)N3CCc4sccc4C3c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C27H29ClN4O2S/c1-19-7-8-21(17-23(19)28)29-27(34)31-14-12-30(13-15-31)18-25(33)32-11-9-24-22(10-16-35-24)26(32)20-5-3-2-4-6-20/h2-8,10,16-17,26H,9,11-15,18H2,1H3,(H,29,34)
InChIKeyNZLFDMJVDOGCAZ-UHFFFAOYSA-N
XLogP5.03
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-N-(3-chlorophenyl)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 51925619
4-methyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazol-2-one
CID 17492440
N-phenyl-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidine-1-carboxamide
CID 42896733
(4R)-N-(4-fluorophenyl)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 51925621
4-(4-chlorophenyl)-N-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 57325683
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
2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
N-(3-chloro-4-methylphenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3717878
3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazolidin-2-one
CID 18093681
2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 120776503
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylsulfanylethanone
CID 55429579
4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 46074961

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide (CID 136576170) is N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(CC(=O)N3CCc4sccc4C3c3ccccc3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is NZLFDMJVDOGCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-19-7-8-21(17-23(19)28)29-27(34)31-14-12-30(13-15-31)18-25(33)32-11-9-24-22(10-16-35-24)26(32)20-5-3-2-4-6-20/h2-8,10,16-17,26H,9,11-15,18H2,1H3,(H,29,34).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 509.08 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 136576170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).