(3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C17H21N3OS — CID 39998559

IUPAC(3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3cscn3)CC2)c1
InChIInChI=1S/C17H21N3OS/c1-14-4-2-5-15(10-14)17(21)20-7-3-6-19(8-9-20)11-16-12-22-13-18-16/h2,4-5,10,12-13H,3,6-9,11H2,1H3
InChIKeyBREJESTVVDBVAA-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.80
Rot. Bonds3

About (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone

(3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 39998559) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID39998559
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3cscn3)CC2)c1
InChIInChI=1S/C17H21N3OS/c1-14-4-2-5-15(10-14)17(21)20-7-3-6-19(8-9-20)11-16-12-22-13-18-16/h2,4-5,10,12-13H,3,6-9,11H2,1H3
InChIKeyBREJESTVVDBVAA-UHFFFAOYSA-N
XLogP2.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 39998559) is (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(Cc3cscn3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BREJESTVVDBVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-14-4-2-5-15(10-14)17(21)20-7-3-6-19(8-9-20)11-16-12-22-13-18-16/h2,4-5,10,12-13H,3,6-9,11H2,1H3.
What are the key properties of (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
(3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 39998559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).