(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C22H30N4O4S2 — CID 97044232

IUPAC(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C22H30N4O4S2/c27-21(24-14-18-8-6-12-31-18)17-7-5-11-26(16-17)32(29,30)19-13-20(23-15-19)22(28)25-9-3-1-2-4-10-25/h6,8,12-13,15,17,23H,1-5,7,9-11,14,16H2,(H,24,27)/t17-/m1/s1
InChIKeyCSPHKHRZAFJNJX-QGZVFWFLSA-N
MW478.64 g/mol
LogP2.81
Rot. Bonds6

About (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 97044232) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID97044232
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Name(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C22H30N4O4S2/c27-21(24-14-18-8-6-12-31-18)17-7-5-11-26(16-17)32(29,30)19-13-20(23-15-19)22(28)25-9-3-1-2-4-10-25/h6,8,12-13,15,17,23H,1-5,7,9-11,14,16H2,(H,24,27)/t17-/m1/s1
InChIKeyCSPHKHRZAFJNJX-QGZVFWFLSA-N
XLogP2.81
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058426
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53079217
N-[(4-fluorophenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53079181
(3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044170
(3S)-1-(4-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 1456645
(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 97044216
[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205
(3S)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058387
(3R)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058388
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 53079210
N-[(4-methylphenyl)methyl]-1-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028709

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 97044232) is (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is O=C(NCc1cccs1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is CSPHKHRZAFJNJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c27-21(24-14-18-8-6-12-31-18)17-7-5-11-26(16-17)32(29,30)19-13-20(23-15-19)22(28)25-9-3-1-2-4-10-25/h6,8,12-13,15,17,23H,1-5,7,9-11,14,16H2,(H,24,27)/t17-/m1/s1.
What are the key properties of (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 478.64 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 97044232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).