2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide

C19H23N3O3S — CID 119749630

IUPAC2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCCCC2)cs1
InChIInChI=1S/C19H23N3O3S/c20-9-17-22-14(10-26-17)18(23)21-11-19(6-2-1-3-7-19)13-4-5-15-16(8-13)25-12-24-15/h4-5,8,10H,1-3,6-7,9,11-12,20H2,(H,21,23)
InChIKeyYWBMDGNDKKGMGP-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.96
Rot. Bonds5

About 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 119749630) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID119749630
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCCCC2)cs1
InChIInChI=1S/C19H23N3O3S/c20-9-17-22-14(10-26-17)18(23)21-11-19(6-2-1-3-7-19)13-4-5-15-16(8-13)25-12-24-15/h4-5,8,10H,1-3,6-7,9,11-12,20H2,(H,21,23)
InChIKeyYWBMDGNDKKGMGP-UHFFFAOYSA-N
XLogP2.96
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-[[1-(3-methylphenyl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide
CID 119733910
2-(aminomethyl)-N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119749955
2-(aminomethyl)-N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,3-thiazole-4-carboxamide
CID 119744788
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
2-(aminomethyl)-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119752294
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-ethylthiophene-2-carboxamide
CID 60566864
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 43067793
7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
2-(aminomethyl)-N-[(1-methylcyclopentyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119780565
2-(aminomethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1,3-thiazole-4-carboxamide
CID 119747066
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
2-(aminomethyl)-N-[(1-ethylcyclopentyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119812243

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide (CID 119749630) is 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCCCC2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YWBMDGNDKKGMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c20-9-17-22-14(10-26-17)18(23)21-11-19(6-2-1-3-7-19)13-4-5-15-16(8-13)25-12-24-15/h4-5,8,10H,1-3,6-7,9,11-12,20H2,(H,21,23).
What are the key properties of 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119749630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).