1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C21H25N3O4S2 — CID 142577841

IUPAC1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4cccs4)C3)ccc2N1
InChIInChI=1S/C21H25N3O4S2/c25-20-7-1-4-15-12-18(8-9-19(15)23-20)30(27,28)24-10-2-5-16(14-24)21(26)22-13-17-6-3-11-29-17/h3,6,8-9,11-12,16H,1-2,4-5,7,10,13-14H2,(H,22,26)(H,23,25)
InChIKeyDYHBZCQAKLNKQR-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.74
Rot. Bonds5

About 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 142577841) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID142577841
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4cccs4)C3)ccc2N1
InChIInChI=1S/C21H25N3O4S2/c25-20-7-1-4-15-12-18(8-9-19(15)23-20)30(27,28)24-10-2-5-16(14-24)21(26)22-13-17-6-3-11-29-17/h3,6,8-9,11-12,16H,1-2,4-5,7,10,13-14H2,(H,22,26)(H,23,25)
InChIKeyDYHBZCQAKLNKQR-UHFFFAOYSA-N
XLogP2.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
CID 119971230
(3S)-1-(4-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 1456645
N-cycloheptyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 46282231
(3S)-N-cycloheptyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 92723399
7-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 20927898
(3S)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 8799638
7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 46282242
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 97044232
(3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 92723457
7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 126767108
N-(2-aminoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-3-carboxamide
CID 119971209
1-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3242699

Frequently Asked Questions

What is the IUPAC name of 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 142577841) is 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is O=C1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4cccs4)C3)ccc2N1.
What is the InChIKey of 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is DYHBZCQAKLNKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c25-20-7-1-4-15-12-18(8-9-19(15)23-20)30(27,28)24-10-2-5-16(14-24)21(26)22-13-17-6-3-11-29-17/h3,6,8-9,11-12,16H,1-2,4-5,7,10,13-14H2,(H,22,26)(H,23,25).
What are the key properties of 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 142577841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).