[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone

C16H20N4OS — CID 120899146

IUPAC[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESNc1ncc(CN2CCCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C16H20N4OS/c17-16-18-11-14(22-16)12-19-7-4-8-20(10-9-19)15(21)13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H2,17,18)
InChIKeyGJCCAUQXOWADJR-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.07
Rot. Bonds3

About [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 120899146) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID120899146
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESNc1ncc(CN2CCCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C16H20N4OS/c17-16-18-11-14(22-16)12-19-7-4-8-20(10-9-19)15(21)13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H2,17,18)
InChIKeyGJCCAUQXOWADJR-UHFFFAOYSA-N
XLogP2.07
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 120899361
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 120902661
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-(1-benzothiophen-2-yl)methanone
CID 120905600
2-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120897637
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride
CID 120903273
[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 138808676
5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine
CID 79015163
(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
CID 119903039
5-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120897629
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 120898176
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 120901218
5-[(3-anilinopiperidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 120901186

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone (CID 120899146) is [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone is Nc1ncc(CN2CCCN(C(=O)c3ccccc3)CC2)s1.
What is the InChIKey of [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is GJCCAUQXOWADJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c17-16-18-11-14(22-16)12-19-7-4-8-20(10-9-19)15(21)13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H2,17,18).
What are the key properties of [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 316.43 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 120899146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).