[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride

C17H23Cl2FN4OS — CID 119838905

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCc1nc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C17H21FN4OS.2ClH/c18-14-4-2-13(3-5-14)11-21-6-1-7-22(9-8-21)17(23)15-12-24-16(10-19)20-15;;/h2-5,12H,1,6-11,19H2;2*1H
InChIKeyOBHRVZPJNWIIOV-UHFFFAOYSA-N
MW421.37 g/mol
LogP2.93
Rot. Bonds4

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride (PubChem CID 119838905) has the molecular formula C17H23Cl2FN4OS and a molecular weight of 421.37 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
PubChem CID119838905
Molecular FormulaC17H23Cl2FN4OS
Molecular Weight421.37 g/mol
Exact Mass420.10
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCc1nc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C17H21FN4OS.2ClH/c18-14-4-2-13(3-5-14)11-21-6-1-7-22(9-8-21)17(23)15-12-24-16(10-19)20-15;;/h2-5,12H,1,6-11,19H2;2*1H
InChIKeyOBHRVZPJNWIIOV-UHFFFAOYSA-N
XLogP2.93
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 119853363
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119834189
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 66375906
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 119696003
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 119710424
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 119747808
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119758493
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone;hydrochloride
CID 119729984
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640116
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 119834689
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119704882

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride (CID 119838905) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride is Cl.Cl.NCc1nc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
The InChIKey is OBHRVZPJNWIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS.2ClH/c18-14-4-2-13(3-5-14)11-21-6-1-7-22(9-8-21)17(23)15-12-24-16(10-19)20-15;;/h2-5,12H,1,6-11,19H2;2*1H.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride has a molecular weight of 421.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119838905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).