3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide

C23H32N4O3S2 — CID 46680019

IUPAC3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC1CCCN(Cc2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)n2)C1
InChIInChI=1S/C23H32N4O3S2/c1-18-8-7-11-26(15-18)16-20-17-31-23(24-20)25-22(28)19-9-6-10-21(14-19)32(29,30)27-12-4-2-3-5-13-27/h6,9-10,14,17-18H,2-5,7-8,11-13,15-16H2,1H3,(H,24,25,28)
InChIKeyHSPYVNXXQKHAIV-UHFFFAOYSA-N
MW476.67 g/mol
LogP4.19
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide

3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 46680019) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID46680019
Molecular FormulaC23H32N4O3S2
Molecular Weight476.67 g/mol
Exact Mass476.19
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCC1CCCN(Cc2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)n2)C1
InChIInChI=1S/C23H32N4O3S2/c1-18-8-7-11-26(15-18)16-20-17-31-23(24-20)25-22(28)19-9-6-10-21(14-19)32(29,30)27-12-4-2-3-5-13-27/h6,9-10,14,17-18H,2-5,7-8,11-13,15-16H2,1H3,(H,24,25,28)
InChIKeyHSPYVNXXQKHAIV-UHFFFAOYSA-N
XLogP4.19
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 46680057
2-methyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 46680066
3-fluoro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46680184
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 24586670
4-(azepan-1-ylsulfonyl)-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 24611202
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55715197
N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 35844118
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide
CID 24584483
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 42929670
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 17458113
N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 25345513
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide
CID 55823340

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide (CID 46680019) is 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide is CC1CCCN(Cc2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)n2)C1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is HSPYVNXXQKHAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-18-8-7-11-26(15-18)16-20-17-31-23(24-20)25-22(28)19-9-6-10-21(14-19)32(29,30)27-12-4-2-3-5-13-27/h6,9-10,14,17-18H,2-5,7-8,11-13,15-16H2,1H3,(H,24,25,28).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 476.67 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 46680019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).