(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone

C20H21N3OS2 — CID 55764339

IUPAC(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CCCCCC1c1ccncc1
InChIInChI=1S/C20H21N3OS2/c1-14-18(26-19(22-14)17-7-5-13-25-17)20(24)23-12-4-2-3-6-16(23)15-8-10-21-11-9-15/h5,7-11,13,16H,2-4,6,12H2,1H3
InChIKeyPXEFVOHURPFBOE-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.33
Rot. Bonds3

About (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone

(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone (PubChem CID 55764339) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
PubChem CID55764339
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CCCCCC1c1ccncc1
InChIInChI=1S/C20H21N3OS2/c1-14-18(26-19(22-14)17-7-5-13-25-17)20(24)23-12-4-2-3-6-16(23)15-8-10-21-11-9-15/h5,7-11,13,16H,2-4,6,12H2,1H3
InChIKeyPXEFVOHURPFBOE-UHFFFAOYSA-N
XLogP5.33
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 47065787
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 47014764
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 9489977
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 102738532
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035619
N,N-dimethyl-1-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperidine-4-carboxamide
CID 134015544
(4-hydroxy-4-methylpiperidin-1-yl)-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 80703277
[2-(2-methoxyphenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 120733413
(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24670295
[4-(1-aminoethyl)piperidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 119517324
[4-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 119543267
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 46421205

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The IUPAC name of (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone (CID 55764339) is (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone.
What is the SMILES notation for (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The canonical SMILES for (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone is Cc1nc(-c2cccs2)sc1C(=O)N1CCCCCC1c1ccncc1.
What is the InChIKey of (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The InChIKey is PXEFVOHURPFBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-14-18(26-19(22-14)17-7-5-13-25-17)20(24)23-12-4-2-3-6-16(23)15-8-10-21-11-9-15/h5,7-11,13,16H,2-4,6,12H2,1H3.
What are the key properties of (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone?
(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone has a molecular weight of 383.54 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-(2-pyridin-4-ylazepan-1-yl)methanone is sourced from PubChem (CID 55764339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).