(2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide

C16H22N4O3S — CID 119696379

IUPAC(2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](N)CC(C)C)n2)o1
InChIInChI=1S/C16H22N4O3S/c1-9(2)6-12(17)15(22)20-16-19-13(8-24-16)14-5-4-11(23-14)7-18-10(3)21/h4-5,8-9,12H,6-7,17H2,1-3H3,(H,18,21)(H,19,20,22)/t12-/m0/s1
InChIKeyNAXDQEQGDRSOII-LBPRGKRZSA-N
MW350.44 g/mol
LogP2.35
Rot. Bonds7

About (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide

(2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide (PubChem CID 119696379) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide
PubChem CID119696379
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](N)CC(C)C)n2)o1
InChIInChI=1S/C16H22N4O3S/c1-9(2)6-12(17)15(22)20-16-19-13(8-24-16)14-5-4-11(23-14)7-18-10(3)21/h4-5,8-9,12H,6-7,17H2,1-3H3,(H,18,21)(H,19,20,22)/t12-/m0/s1
InChIKeyNAXDQEQGDRSOII-LBPRGKRZSA-N
XLogP2.35
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide?
The IUPAC name of (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide (CID 119696379) is (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide?
The canonical SMILES for (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide is CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](N)CC(C)C)n2)o1.
What is the InChIKey of (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide?
The InChIKey is NAXDQEQGDRSOII-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-9(2)6-12(17)15(22)20-16-19-13(8-24-16)14-5-4-11(23-14)7-18-10(3)21/h4-5,8-9,12H,6-7,17H2,1-3H3,(H,18,21)(H,19,20,22)/t12-/m0/s1.
What are the key properties of (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide?
(2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide has a molecular weight of 350.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide is sourced from PubChem (CID 119696379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).