2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide

C9H14N4O2S — CID 115740649

IUPAC2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(CC(N)=O)NC(=O)c1csc(CN)n1
InChIInChI=1S/C9H14N4O2S/c1-5(2-7(11)14)12-9(15)6-4-16-8(3-10)13-6/h4-5H,2-3,10H2,1H3,(H2,11,14)(H,12,15)
InChIKeyOMMQOCBNOBBPDO-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.40
Rot. Bonds5

About 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 115740649) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID115740649
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(CC(N)=O)NC(=O)c1csc(CN)n1
InChIInChI=1S/C9H14N4O2S/c1-5(2-7(11)14)12-9(15)6-4-16-8(3-10)13-6/h4-5H,2-3,10H2,1H3,(H2,11,14)(H,12,15)
InChIKeyOMMQOCBNOBBPDO-UHFFFAOYSA-N
XLogP-0.40
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]butanoate;hydrochloride
CID 119695198
2-(aminomethyl)-N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 66377228
4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid
CID 66375926
2-(aminomethyl)-N-(1-methylsulfonylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 66380626
2-(aminomethyl)-N-(4-methylsulfanylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115740091
2-(aminomethyl)-N-pent-4-en-2-yl-1,3-thiazole-4-carboxamide
CID 115740323
2-(aminomethyl)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119779356
2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119791060
2-(aminomethyl)-N-[1-(2,6-difluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 66377259
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 79036145
2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374744
2-(aminomethyl)-N-(1-cyclopentylethyl)-1,3-thiazole-4-carboxamide
CID 66379851

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide (CID 115740649) is 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide is CC(CC(N)=O)NC(=O)c1csc(CN)n1.
What is the InChIKey of 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is OMMQOCBNOBBPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-5(2-7(11)14)12-9(15)6-4-16-8(3-10)13-6/h4-5H,2-3,10H2,1H3,(H2,11,14)(H,12,15).
What are the key properties of 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 242.30 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 115740649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).