(4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone

C21H27N3O4S2 — CID 24667301

IUPAC(4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-30(26,27)24-9-5-8-22(10-11-24)20(25)19-16-18(17-6-3-2-4-7-17)21(29-19)23-12-14-28-15-13-23/h2-4,6-7,16H,5,8-15H2,1H3
InChIKeyDVSIIRHUWCCQLF-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.36
Rot. Bonds4

About (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone

(4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone (PubChem CID 24667301) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
PubChem CID24667301
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name(4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-30(26,27)24-9-5-8-22(10-11-24)20(25)19-16-18(17-6-3-2-4-7-17)21(29-19)23-12-14-28-15-13-23/h2-4,6-7,16H,5,8-15H2,1H3
InChIKeyDVSIIRHUWCCQLF-UHFFFAOYSA-N
XLogP2.36
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azetidin-1-yl-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24515046
(3,5-dimethylpiperidin-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24538398
[1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469027
(4-benzylpiperazin-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 24513631
[4-(3-methylphenyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 25398433
(4-phenyl-5-piperidin-1-ylthiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 20940464
(4-methoxypiperidin-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 55480219
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 27515240
(4-cyclohexylpiperazin-1-yl)-(4-phenyl-5-piperidin-1-ylthiophen-2-yl)methanone
CID 20940465
methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513188
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone
CID 46637403
N-butyl-N-methyl-1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 55836288

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone?
The IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone (CID 24667301) is (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone.
What is the SMILES notation for (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone?
The canonical SMILES for (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1.
What is the InChIKey of (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone?
The InChIKey is DVSIIRHUWCCQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-30(26,27)24-9-5-8-22(10-11-24)20(25)19-16-18(17-6-3-2-4-7-17)21(29-19)23-12-14-28-15-13-23/h2-4,6-7,16H,5,8-15H2,1H3.
What are the key properties of (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone?
(4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone has a molecular weight of 449.60 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-1,4-diazepan-1-yl)-(5-morpholin-4-yl-4-phenylthiophen-2-yl)methanone is sourced from PubChem (CID 24667301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).