[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride

C17H21Cl2N5O2S — CID 119879941

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc2oc(N3CCN(C(=O)c4csc(CN)n4)CC3)nc2c1.Cl.Cl
InChIInChI=1S/C17H19N5O2S.2ClH/c1-11-2-3-14-12(8-11)20-17(24-14)22-6-4-21(5-7-22)16(23)13-10-25-15(9-18)19-13;;/h2-3,8,10H,4-7,9,18H2,1H3;2*1H
InChIKeyCRKLTOXQNXGEBU-UHFFFAOYSA-N
MW430.36 g/mol
LogP2.86
Rot. Bonds3

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119879941) has the molecular formula C17H21Cl2N5O2S and a molecular weight of 430.36 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119879941
Molecular FormulaC17H21Cl2N5O2S
Molecular Weight430.36 g/mol
Exact Mass429.08
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc2oc(N3CCN(C(=O)c4csc(CN)n4)CC3)nc2c1.Cl.Cl
InChIInChI=1S/C17H19N5O2S.2ClH/c1-11-2-3-14-12(8-11)20-17(24-14)22-6-4-21(5-7-22)16(23)13-10-25-15(9-18)19-13;;/h2-3,8,10H,4-7,9,18H2,1H3;2*1H
InChIKeyCRKLTOXQNXGEBU-UHFFFAOYSA-N
XLogP2.86
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 119708708
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119765353
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 119829101
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 120800151
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119856640
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119399321
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119829444
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3540578
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879911
[2-(aminomethyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 66376431
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119828205

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (CID 119879941) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is Cc1ccc2oc(N3CCN(C(=O)c4csc(CN)n4)CC3)nc2c1.Cl.Cl.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is CRKLTOXQNXGEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S.2ClH/c1-11-2-3-14-12(8-11)20-17(24-14)22-6-4-21(5-7-22)16(23)13-10-25-15(9-18)19-13;;/h2-3,8,10H,4-7,9,18H2,1H3;2*1H.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 430.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119879941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).