2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide

C9H15N3OS — CID 68749134

IUPAC2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)[C@H](N)c1nc(C(N)=O)cs1
InChIInChI=1S/C9H15N3OS/c1-3-5(2)7(10)9-12-6(4-14-9)8(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)/t5-,7-/m0/s1
InChIKeyNMFGNNDSUXCYHQ-FSPLSTOPSA-N
MW213.31 g/mol
LogP1.29
Rot. Bonds4

About 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide

2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide (PubChem CID 68749134) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide
PubChem CID68749134
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](C)[C@H](N)c1nc(C(N)=O)cs1
InChIInChI=1S/C9H15N3OS/c1-3-5(2)7(10)9-12-6(4-14-9)8(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)/t5-,7-/m0/s1
InChIKeyNMFGNNDSUXCYHQ-FSPLSTOPSA-N
XLogP1.29
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide (CID 68749134) is 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide is CC[C@H](C)[C@H](N)c1nc(C(N)=O)cs1.
What is the InChIKey of 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NMFGNNDSUXCYHQ-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-3-5(2)7(10)9-12-6(4-14-9)8(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)/t5-,7-/m0/s1.
What are the key properties of 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide?
2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide has a molecular weight of 213.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 68749134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).