2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide

C18H24N4O2S — CID 51051515

IUPAC2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide
SMILESCC(C)C(NC(=O)[C@H](C)N)c1nc(C(=O)NCc2ccccc2)cs1
InChIInChI=1S/C18H24N4O2S/c1-11(2)15(22-16(23)12(3)19)18-21-14(10-25-18)17(24)20-9-13-7-5-4-6-8-13/h4-8,10-12,15H,9,19H2,1-3H3,(H,20,24)(H,22,23)/t12-,15?/m0/s1
InChIKeyRRRIFLBXNFCFQM-SFVWDYPZSA-N
MW360.48 g/mol
LogP2.23
Rot. Bonds7

About 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide

2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide (PubChem CID 51051515) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide
PubChem CID51051515
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide
SMILESCC(C)C(NC(=O)[C@H](C)N)c1nc(C(=O)NCc2ccccc2)cs1
InChIInChI=1S/C18H24N4O2S/c1-11(2)15(22-16(23)12(3)19)18-21-14(10-25-18)17(24)20-9-13-7-5-4-6-8-13/h4-8,10-12,15H,9,19H2,1-3H3,(H,20,24)(H,22,23)/t12-,15?/m0/s1
InChIKeyRRRIFLBXNFCFQM-SFVWDYPZSA-N
XLogP2.23
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide (CID 51051515) is 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide is CC(C)C(NC(=O)[C@H](C)N)c1nc(C(=O)NCc2ccccc2)cs1.
What is the InChIKey of 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide?
The InChIKey is RRRIFLBXNFCFQM-SFVWDYPZSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-11(2)15(22-16(23)12(3)19)18-21-14(10-25-18)17(24)20-9-13-7-5-4-6-8-13/h4-8,10-12,15H,9,19H2,1-3H3,(H,20,24)(H,22,23)/t12-,15?/m0/s1.
What are the key properties of 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide?
2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-methylpropyl]-N-benzyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51051515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).