(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C16H18N2O2S2 — CID 90632827

IUPAC(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(C2CC2)on1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H18N2O2S2/c19-16(12-10-13(20-17-12)11-3-4-11)18-6-5-15(22-9-7-18)14-2-1-8-21-14/h1-2,8,10-11,15H,3-7,9H2
InChIKeyWXKTZADAOWMQHM-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.93
Rot. Bonds3

About (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632827) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632827
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(C2CC2)on1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H18N2O2S2/c19-16(12-10-13(20-17-12)11-3-4-11)18-6-5-15(22-9-7-18)14-2-1-8-21-14/h1-2,8,10-11,15H,3-7,9H2
InChIKeyWXKTZADAOWMQHM-UHFFFAOYSA-N
XLogP3.93
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-phenyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632787
(5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631273
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878776
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632920
5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
CID 90632577
(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632597
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632581
(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632691

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632827) is (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(c1cc(C2CC2)on1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is WXKTZADAOWMQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c19-16(12-10-13(20-17-12)11-3-4-11)18-6-5-15(22-9-7-18)14-2-1-8-21-14/h1-2,8,10-11,15H,3-7,9H2.
What are the key properties of (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 334.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).