[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

C20H20ClN3OS2 — CID 55474755

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2cccs2)n1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN3OS2/c21-16-6-4-15(5-7-16)13-23-8-2-9-24(11-10-23)20(25)17-14-27-19(22-17)18-3-1-12-26-18/h1,3-7,12,14H,2,8-11,13H2
InChIKeyOCGVOCACKKCCKK-UHFFFAOYSA-N
MW417.99 g/mol
LogP4.87
Rot. Bonds4

About [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 55474755) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID55474755
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2cccs2)n1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN3OS2/c21-16-6-4-15(5-7-16)13-23-8-2-9-24(11-10-23)20(25)17-14-27-19(22-17)18-3-1-12-26-18/h1,3-7,12,14H,2,8-11,13H2
InChIKeyOCGVOCACKKCCKK-UHFFFAOYSA-N
XLogP4.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 78813030
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 30898730
piperidin-1-yl-[1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 55438799
(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015
[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
CID 3861578
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 56745375
[(3S)-3-hydroxypiperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 107224496
tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
CID 78903563
N-[4-(morpholin-4-ylmethyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 86911319
(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70735530

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (CID 55474755) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2cccs2)n1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is OCGVOCACKKCCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c21-16-6-4-15(5-7-16)13-23-8-2-9-24(11-10-23)20(25)17-14-27-19(22-17)18-3-1-12-26-18/h1,3-7,12,14H,2,8-11,13H2.
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 417.99 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 55474755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).