4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide

C26H26N4OS — CID 45268209

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(-c4ccccc4)nc3)CC2)sc2ccccc12
InChIInChI=1S/C26H26N4OS/c1-19-22-9-5-6-10-24(22)32-25(19)18-29-13-15-30(16-14-29)26(31)28-21-11-12-23(27-17-21)20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3,(H,28,31)
InChIKeyGMGNYRQJWXQTQP-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.62
Rot. Bonds4

About 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide

4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 45268209) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide
PubChem CID45268209
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(-c4ccccc4)nc3)CC2)sc2ccccc12
InChIInChI=1S/C26H26N4OS/c1-19-22-9-5-6-10-24(22)32-25(19)18-29-13-15-30(16-14-29)26(31)28-21-11-12-23(27-17-21)20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3,(H,28,31)
InChIKeyGMGNYRQJWXQTQP-UHFFFAOYSA-N
XLogP5.62
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-amino-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45267362
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 45272503
4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
CID 45268177
N-(3,4-dimethylphenyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463955
N-(4-methylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184500
4-anilino-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 86855015
N-phenyl-4-[(2-pyridin-3-ylphenyl)methyl]piperazine-1-carboxamide
CID 134802336
4-[(1-methylindol-3-yl)methyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 53209823
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
4-(2-methoxyphenyl)-1-[(3-methyl-1-benzothiophen-2-yl)methyl]piperidine
CID 2813359

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide (CID 45268209) is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)Nc3ccc(-c4ccccc4)nc3)CC2)sc2ccccc12.
What is the InChIKey of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is GMGNYRQJWXQTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-19-22-9-5-6-10-24(22)32-25(19)18-29-13-15-30(16-14-29)26(31)28-21-11-12-23(27-17-21)20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3,(H,28,31).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide?
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 45268209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).