(3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide

C18H31N3O2S — CID 7350033

IUPAC(3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide
SMILESCC[C@@H](C)N(CC(=O)Nc1nccs1)C(=O)C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C18H31N3O2S/c1-7-14(3)21(12-15(22)20-17-19-8-9-24-17)16(23)10-13(2)11-18(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3,(H,19,20,22)/t13-,14-/m1/s1
InChIKeyQOBHZLFWYVAGED-ZIAGYGMSSA-N
MW353.53 g/mol
LogP4.17
Rot. Bonds8

About (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide

(3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide (PubChem CID 7350033) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide
PubChem CID7350033
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name(3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide
SMILESCC[C@@H](C)N(CC(=O)Nc1nccs1)C(=O)C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C18H31N3O2S/c1-7-14(3)21(12-15(22)20-17-19-8-9-24-17)16(23)10-13(2)11-18(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3,(H,19,20,22)/t13-,14-/m1/s1
InChIKeyQOBHZLFWYVAGED-ZIAGYGMSSA-N
XLogP4.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5,5-trimethyl-N-(2-methylpropyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide
CID 4550970
N-butan-2-yl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3420321
(3R)-3-methyl-N'-(1,3-thiazol-2-yl)pentanediamide
CID 20712410
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(1,3-thiazol-2-yl)acetamide
CID 47123380
N-[(2R)-butan-2-yl]-3,3-dimethyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]butanamide
CID 7396587
2-(butan-2-ylamino)-N-(1,3-thiazol-2-yl)acetamide
CID 42768343
2-[acetyl(2-methylpropyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 813261
2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide
CID 11395966
5,5-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)hexanoic acid
CID 113496869
2-amino-N-(1,3-thiazol-2-yl)butanamide
CID 43649283
5-amino-4-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 82682761
3,5,5-trimethyl-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]hexanamide
CID 4069257

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide?
The IUPAC name of (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide (CID 7350033) is (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide.
What is the SMILES notation for (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide?
The canonical SMILES for (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide is CC[C@@H](C)N(CC(=O)Nc1nccs1)C(=O)C[C@@H](C)CC(C)(C)C.
What is the InChIKey of (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide?
The InChIKey is QOBHZLFWYVAGED-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-7-14(3)21(12-15(22)20-17-19-8-9-24-17)16(23)10-13(2)11-18(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3,(H,19,20,22)/t13-,14-/m1/s1.
What are the key properties of (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide?
(3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide has a molecular weight of 353.53 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide is sourced from PubChem (CID 7350033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).