(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

C23H25N3OS — CID 30545018

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C23H25N3OS/c1-18-24-21(20-11-6-3-7-12-20)22(28-18)23(27)26-14-8-13-25(15-16-26)17-19-9-4-2-5-10-19/h2-7,9-12H,8,13-17H2,1H3
InChIKeyXJGZVCDJJIBUSY-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.47
Rot. Bonds4

About (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (PubChem CID 30545018) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
PubChem CID30545018
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C23H25N3OS/c1-18-24-21(20-11-6-3-7-12-20)22(28-18)23(27)26-14-8-13-25(15-16-26)17-19-9-4-2-5-10-19/h2-7,9-12H,8,13-17H2,1H3
InChIKeyXJGZVCDJJIBUSY-UHFFFAOYSA-N
XLogP4.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 9071369
(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
N-(2-chlorophenyl)-2-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 24503747
(4-benzylpiperazin-1-yl)-(4-phenylthiadiazol-5-yl)methanone
CID 100745674
(3R)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 99821823
(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 55461375
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate
CID 51122068
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 46655050
(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95715470
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119516712
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (CID 30545018) is (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccccc2)c(C(=O)N2CCCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The InChIKey is XJGZVCDJJIBUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-18-24-21(20-11-6-3-7-12-20)22(28-18)23(27)26-14-8-13-25(15-16-26)17-19-9-4-2-5-10-19/h2-7,9-12H,8,13-17H2,1H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone has a molecular weight of 391.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 30545018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).