[6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C26H28N6OS — CID 42603332

IUPAC[6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(-c4ccccc4)s3)CC(C)C2C)c1
InChIInChI=1S/C26H28N6OS/c1-18-9-10-23(32-28-11-12-29-32)22(15-18)25(33)31-14-13-30(17-19(2)20(31)3)26-27-16-24(34-26)21-7-5-4-6-8-21/h4-12,15-16,19-20H,13-14,17H2,1-3H3
InChIKeyKTXQUNCBITUEDF-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.69
Rot. Bonds4

About [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 42603332) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID42603332
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name[6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(-c4ccccc4)s3)CC(C)C2C)c1
InChIInChI=1S/C26H28N6OS/c1-18-9-10-23(32-28-11-12-29-32)22(15-18)25(33)31-14-13-30(17-19(2)20(31)3)26-27-16-24(34-26)21-7-5-4-6-8-21/h4-12,15-16,19-20H,13-14,17H2,1-3H3
InChIKeyKTXQUNCBITUEDF-UHFFFAOYSA-N
XLogP4.69
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 42603330
[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57389211
[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287151
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964936
[(7S)-7-methyl-4-(4-methyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67174168
[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432830
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204245
[7-methyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121364726
[(2R,5R)-2-methyl-5-(pyrimidin-2-ylamino)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 140566368
[2-methyl-5-(pyrimidin-2-ylamino)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67350558
[2-methyl-5-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46212820

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 42603332) is [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(-c4ccccc4)s3)CC(C)C2C)c1.
What is the InChIKey of [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KTXQUNCBITUEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-18-9-10-23(32-28-11-12-29-32)22(15-18)25(33)31-14-13-30(17-19(2)20(31)3)26-27-16-24(34-26)21-7-5-4-6-8-21/h4-12,15-16,19-20H,13-14,17H2,1-3H3.
What are the key properties of [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 472.62 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 42603332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).