(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C20H24N2O2S2 — CID 90632920

IUPAC(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(N2CCOCC2)cc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C20H24N2O2S2/c23-20(16-3-5-17(6-4-16)21-9-12-24-13-10-21)22-8-7-19(26-15-11-22)18-2-1-14-25-18/h1-6,14,19H,7-13,15H2
InChIKeyOFSMDBZFPFUKPR-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.91
Rot. Bonds3

About (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632920) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632920
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Name(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(N2CCOCC2)cc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C20H24N2O2S2/c23-20(16-3-5-17(6-4-16)21-9-12-24-13-10-21)22-8-7-19(26-15-11-22)18-2-1-14-25-18/h1-6,14,19H,7-13,15H2
InChIKeyOFSMDBZFPFUKPR-UHFFFAOYSA-N
XLogP3.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
CID 90632577
(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 90632884
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632827
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
(5-phenyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632787
(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632691
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632738
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001
3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one
CID 90632921

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632920) is (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(c1ccc(N2CCOCC2)cc1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is OFSMDBZFPFUKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c23-20(16-3-5-17(6-4-16)21-9-12-24-13-10-21)22-8-7-19(26-15-11-22)18-2-1-14-25-18/h1-6,14,19H,7-13,15H2.
What are the key properties of (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 388.56 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).