4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide

C22H34N4O4S2 — CID 46379787

IUPAC4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(CC1CCCCC1)N1CCCN(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)s2)CC1
InChIInChI=1S/C22H34N4O4S2/c27-20(17-18-7-2-1-3-8-18)24-11-6-12-25(16-15-24)22(28)23-19-9-10-21(31-19)32(29,30)26-13-4-5-14-26/h9-10,18H,1-8,11-17H2,(H,23,28)
InChIKeyFLKIMTCXCOQPHJ-UHFFFAOYSA-N
MW482.67 g/mol
LogP3.57
Rot. Bonds5

About 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide

4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 46379787) has the molecular formula C22H34N4O4S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID46379787
Molecular FormulaC22H34N4O4S2
Molecular Weight482.67 g/mol
Exact Mass482.20
IUPAC Name4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(CC1CCCCC1)N1CCCN(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)s2)CC1
InChIInChI=1S/C22H34N4O4S2/c27-20(17-18-7-2-1-3-8-18)24-11-6-12-25(16-15-24)22(28)23-19-9-10-21(31-19)32(29,30)26-13-4-5-14-26/h9-10,18H,1-8,11-17H2,(H,23,28)
InChIKeyFLKIMTCXCOQPHJ-UHFFFAOYSA-N
XLogP3.57
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
CID 46379780
4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
CID 50822475
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513
4-N-cycloheptyl-1-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)piperidine-1,4-dicarboxamide
CID 46379822
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
4-N-benzyl-1-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)piperidine-1,4-dicarboxamide
CID 46379820
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119545474
N-(4-methylphenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53033008
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide (CID 46379787) is 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide is O=C(CC1CCCCC1)N1CCCN(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)s2)CC1.
What is the InChIKey of 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is FLKIMTCXCOQPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4S2/c27-20(17-18-7-2-1-3-8-18)24-11-6-12-25(16-15-24)22(28)23-19-9-10-21(31-19)32(29,30)26-13-4-5-14-26/h9-10,18H,1-8,11-17H2,(H,23,28).
What are the key properties of 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 482.67 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46379787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).