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

C17H21N3OS — CID 75403114

IUPAC(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2csc(Cc3ccccc3)n2)CC1
InChIInChI=1S/C17H21N3OS/c1-19-8-5-9-20(11-10-19)17(21)15-13-22-16(18-15)12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3
InChIKeyQRDWRBDJDDHGRJ-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.51
Rot. Bonds3

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

(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 75403114) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID75403114
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2csc(Cc3ccccc3)n2)CC1
InChIInChI=1S/C17H21N3OS/c1-19-8-5-9-20(11-10-19)17(21)15-13-22-16(18-15)12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3
InChIKeyQRDWRBDJDDHGRJ-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015
(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95712781
(2-benzyl-1,3-thiazol-4-yl)-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
CID 55986034
1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 56919195
(2-benzyl-1,3-thiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 39877890
(2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 136536280
[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496
1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
CID 126766077
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 133114808
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817
4-(2-benzyl-1,3-thiazole-4-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509552

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 75403114) is (2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2csc(Cc3ccccc3)n2)CC1.
What is the InChIKey of (2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QRDWRBDJDDHGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-19-8-5-9-20(11-10-19)17(21)15-13-22-16(18-15)12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3.
What are the key properties of (2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 315.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 75403114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).