(2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide

C17H31N3O3S — CID 11566615

IUPAC(2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
SMILESCCC[C@H](NC(C)CC(OC)OC)C(=O)Nc1ncc(C(C)C)s1
InChIInChI=1S/C17H31N3O3S/c1-7-8-13(19-12(4)9-15(22-5)23-6)16(21)20-17-18-10-14(24-17)11(2)3/h10-13,15,19H,7-9H2,1-6H3,(H,18,20,21)/t12?,13-/m0/s1
InChIKeyIOCFKSRZEIOKGJ-ABLWVSNPSA-N
MW357.52 g/mol
LogP3.36
Rot. Bonds11

About (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide

(2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide (PubChem CID 11566615) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
PubChem CID11566615
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Name(2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
SMILESCCC[C@H](NC(C)CC(OC)OC)C(=O)Nc1ncc(C(C)C)s1
InChIInChI=1S/C17H31N3O3S/c1-7-8-13(19-12(4)9-15(22-5)23-6)16(21)20-17-18-10-14(24-17)11(2)3/h10-13,15,19H,7-9H2,1-6H3,(H,18,20,21)/t12?,13-/m0/s1
InChIKeyIOCFKSRZEIOKGJ-ABLWVSNPSA-N
XLogP3.36
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxy-2-phenylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 72649631
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide
CID 91171534
3-amino-2-methyl-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide;hydrochloride
CID 120501562
(2S)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 11682554
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 72649575
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-(5-methyl-1,3-thiazol-2-yl)pentanamide
CID 72649627
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide
CID 72649623
2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 72649577
methyl 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 22170458
4-ethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170489
4-ethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 71999021
(2R)-4-methyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 122049216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide?
The IUPAC name of (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide (CID 11566615) is (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide.
What is the SMILES notation for (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide?
The canonical SMILES for (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide is CCC[C@H](NC(C)CC(OC)OC)C(=O)Nc1ncc(C(C)C)s1.
What is the InChIKey of (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide?
The InChIKey is IOCFKSRZEIOKGJ-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H31N3O3S/c1-7-8-13(19-12(4)9-15(22-5)23-6)16(21)20-17-18-10-14(24-17)11(2)3/h10-13,15,19H,7-9H2,1-6H3,(H,18,20,21)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide?
(2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide has a molecular weight of 357.52 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide is sourced from PubChem (CID 11566615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).