4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide

C21H25N5OS — CID 167818171

IUPAC4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide
SMILESCN(C)Cc1cncc(NC(=O)N2CCN(c3cccc4sccc34)CC2)c1
InChIInChI=1S/C21H25N5OS/c1-24(2)15-16-12-17(14-22-13-16)23-21(27)26-9-7-25(8-10-26)19-4-3-5-20-18(19)6-11-28-20/h3-6,11-14H,7-10,15H2,1-2H3,(H,23,27)
InChIKeyWTVXGGWVMCWYSR-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.71
Rot. Bonds4

About 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide

4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide (PubChem CID 167818171) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide
PubChem CID167818171
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide
SMILESCN(C)Cc1cncc(NC(=O)N2CCN(c3cccc4sccc34)CC2)c1
InChIInChI=1S/C21H25N5OS/c1-24(2)15-16-12-17(14-22-13-16)23-21(27)26-9-7-25(8-10-26)19-4-3-5-20-18(19)6-11-28-20/h3-6,11-14H,7-10,15H2,1-2H3,(H,23,27)
InChIKeyWTVXGGWVMCWYSR-UHFFFAOYSA-N
XLogP3.71
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide
CID 166233945
N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
CID 87693852
1-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propan-1-ol
CID 158026538
3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
CID 156734219
3-acetamido-N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]benzamide
CID 69099474
4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 166184115
N-[5-[(dimethylamino)methyl]-3-pyridinyl]-7-methyl-1-benzofuran-3-carboxamide
CID 166360733
3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea
CID 66646027
N-(3-acetamidophenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 55696051
N-[3-[(dimethylamino)methyl]phenyl]-5-hydroxypyridine-3-carboxamide
CID 63860097
6-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine
CID 138374893
4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58724054

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide (CID 167818171) is 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide is CN(C)Cc1cncc(NC(=O)N2CCN(c3cccc4sccc34)CC2)c1.
What is the InChIKey of 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide?
The InChIKey is WTVXGGWVMCWYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-24(2)15-16-12-17(14-22-13-16)23-21(27)26-9-7-25(8-10-26)19-4-3-5-20-18(19)6-11-28-20/h3-6,11-14H,7-10,15H2,1-2H3,(H,23,27).
What are the key properties of 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide?
4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 167818171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).