(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C14H16N2OS3 — CID 90632899

IUPAC(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCc1ncsc1C(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H16N2OS3/c1-10-13(20-9-15-10)14(17)16-5-4-12(19-8-6-16)11-3-2-7-18-11/h2-3,7,9,12H,4-6,8H2,1H3
InChIKeyOOOWJEGVAUEMTM-UHFFFAOYSA-N
MW324.50 g/mol
LogP3.83
Rot. Bonds2

About (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632899) has the molecular formula C14H16N2OS3 and a molecular weight of 324.50 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632899
Molecular FormulaC14H16N2OS3
Molecular Weight324.50 g/mol
Exact Mass324.04
IUPAC Name(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCc1ncsc1C(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H16N2OS3/c1-10-13(20-9-15-10)14(17)16-5-4-12(19-8-6-16)11-3-2-7-18-11/h2-3,7,9,12H,4-6,8H2,1H3
InChIKeyOOOWJEGVAUEMTM-UHFFFAOYSA-N
XLogP3.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
(7-thiophen-2-yl-1,4-thiazepan-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 90632884
(2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632669
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
[4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 60957245
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632827
N-cyclohexyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632960
(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
(5-phenyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632787

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632899) is (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is Cc1ncsc1C(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is OOOWJEGVAUEMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS3/c1-10-13(20-9-15-10)14(17)16-5-4-12(19-8-6-16)11-3-2-7-18-11/h2-3,7,9,12H,4-6,8H2,1H3.
What are the key properties of (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 324.50 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).