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

C16H27ClN4OS — CID 120903273

IUPAC1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride
SMILESCl.Nc1ncc(CN2CCCN(C(=O)CC3CCCC3)CC2)s1
InChIInChI=1S/C16H26N4OS.ClH/c17-16-18-11-14(22-16)12-19-6-3-7-20(9-8-19)15(21)10-13-4-1-2-5-13;/h11,13H,1-10,12H2,(H2,17,18);1H
InChIKeyUVKICIPUIPFOCL-UHFFFAOYSA-N
MW358.94 g/mol
LogP2.76
Rot. Bonds4

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

1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride (PubChem CID 120903273) has the molecular formula C16H27ClN4OS and a molecular weight of 358.94 g/mol. Its IUPAC name is 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride
PubChem CID120903273
Molecular FormulaC16H27ClN4OS
Molecular Weight358.94 g/mol
Exact Mass358.16
IUPAC Name1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride
SMILESCl.Nc1ncc(CN2CCCN(C(=O)CC3CCCC3)CC2)s1
InChIInChI=1S/C16H26N4OS.ClH/c17-16-18-11-14(22-16)12-19-6-3-7-20(9-8-19)15(21)10-13-4-1-2-5-13;/h11,13H,1-10,12H2,(H2,17,18);1H
InChIKeyUVKICIPUIPFOCL-UHFFFAOYSA-N
XLogP2.76
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride with MolForge

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Related Compounds

2-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120897637
[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 138808676
[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 120899146
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 120901470
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 120898176
2-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 120898377
4-[(2-amino-1,3-thiazol-5-yl)methyl]-N,N-diethylpiperazine-1-carboxamide;hydrochloride
CID 120898361
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 120901218
5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903163
5-[(3-propylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120901193
4-[(2-amino-1,3-thiazol-5-yl)methyl]-N-tert-butylpiperazine-1-carboxamide
CID 120903889
1-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;trihydrochloride
CID 119903057

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride?
The IUPAC name of 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride (CID 120903273) is 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride?
The canonical SMILES for 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride is Cl.Nc1ncc(CN2CCCN(C(=O)CC3CCCC3)CC2)s1.
What is the InChIKey of 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride?
The InChIKey is UVKICIPUIPFOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.ClH/c17-16-18-11-14(22-16)12-19-6-3-7-20(9-8-19)15(21)10-13-4-1-2-5-13;/h11,13H,1-10,12H2,(H2,17,18);1H.
What are the key properties of 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride?
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride has a molecular weight of 358.94 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride is sourced from PubChem (CID 120903273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).