1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride

C15H19ClN4OS — CID 120898937

IUPAC1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
SMILESCl.Nc1ncc(CN2CCNC(=O)CC2c2ccccc2)s1
InChIInChI=1S/C15H18N4OS.ClH/c16-15-18-9-12(21-15)10-19-7-6-17-14(20)8-13(19)11-4-2-1-3-5-11;/h1-5,9,13H,6-8,10H2,(H2,16,18)(H,17,20);1H
InChIKeyDPVYAOAOYQWKFG-UHFFFAOYSA-N
MW338.86 g/mol
LogP2.21
Rot. Bonds3

About 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride

1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride (PubChem CID 120898937) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride.

Molecular Properties

Compound Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
PubChem CID120898937
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
SMILESCl.Nc1ncc(CN2CCNC(=O)CC2c2ccccc2)s1
InChIInChI=1S/C15H18N4OS.ClH/c16-15-18-9-12(21-15)10-19-7-6-17-14(20)8-13(19)11-4-2-1-3-5-11;/h1-5,9,13H,6-8,10H2,(H2,16,18)(H,17,20);1H
InChIKeyDPVYAOAOYQWKFG-UHFFFAOYSA-N
XLogP2.21
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
The IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride (CID 120898937) is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride.
What is the SMILES notation for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
The canonical SMILES for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride is Cl.Nc1ncc(CN2CCNC(=O)CC2c2ccccc2)s1.
What is the InChIKey of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
The InChIKey is DPVYAOAOYQWKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS.ClH/c16-15-18-9-12(21-15)10-19-7-6-17-14(20)8-13(19)11-4-2-1-3-5-11;/h1-5,9,13H,6-8,10H2,(H2,16,18)(H,17,20);1H.
What are the key properties of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride?
1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride has a molecular weight of 338.86 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride is sourced from PubChem (CID 120898937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).