[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone

C17H22N4OS — CID 120647327

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
SMILESCC1CN(C)c2ccccc2CN1C(=O)c1csc(CCN)n1
InChIInChI=1S/C17H22N4OS/c1-12-9-20(2)15-6-4-3-5-13(15)10-21(12)17(22)14-11-23-16(19-14)7-8-18/h3-6,11-12H,7-10,18H2,1-2H3
InChIKeyQRUAEJZTQCQOQQ-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.12
Rot. Bonds3

About [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone (PubChem CID 120647327) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
PubChem CID120647327
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
SMILESCC1CN(C)c2ccccc2CN1C(=O)c1csc(CCN)n1
InChIInChI=1S/C17H22N4OS/c1-12-9-20(2)15-6-4-3-5-13(15)10-21(12)17(22)14-11-23-16(19-14)7-8-18/h3-6,11-12H,7-10,18H2,1-2H3
InChIKeyQRUAEJZTQCQOQQ-UHFFFAOYSA-N
XLogP2.12
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 124515126
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120631607
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one
CID 119893341
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-isoquinolin-5-yl-2-methylpiperazin-1-yl)methanone
CID 138056691
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2,6-dimethylazepan-1-yl)methanone;hydrochloride
CID 120634134
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81203835
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(1-phenylpropyl)pyrrolidin-1-yl]methanone
CID 120627587
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone
CID 124515136
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 66381388
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone;hydrochloride
CID 120625314
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 120625875

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone (CID 120647327) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone is CC1CN(C)c2ccccc2CN1C(=O)c1csc(CCN)n1.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
The InChIKey is QRUAEJZTQCQOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-9-20(2)15-6-4-3-5-13(15)10-21(12)17(22)14-11-23-16(19-14)7-8-18/h3-6,11-12H,7-10,18H2,1-2H3.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone has a molecular weight of 330.46 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone is sourced from PubChem (CID 120647327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).