N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C12H20N2O2S2 — CID 43417881

IUPACN-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCCC(CO)NC(=O)CCSCc1csc(C)n1
InChIInChI=1S/C12H20N2O2S2/c1-3-10(6-15)14-12(16)4-5-17-7-11-8-18-9(2)13-11/h8,10,15H,3-7H2,1-2H3,(H,14,16)
InChIKeyISTKJMSYSDLKHA-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.96
Rot. Bonds8

About N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 43417881) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID43417881
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC NameN-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCCC(CO)NC(=O)CCSCc1csc(C)n1
InChIInChI=1S/C12H20N2O2S2/c1-3-10(6-15)14-12(16)4-5-17-7-11-8-18-9(2)13-11/h8,10,15H,3-7H2,1-2H3,(H,14,16)
InChIKeyISTKJMSYSDLKHA-UHFFFAOYSA-N
XLogP1.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 39632677
N-(3-ethoxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 56811625
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 16276934
1-(3-Hydroxypropyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 71933679
N-(2-methoxyethyl)-2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]acetamide
CID 96563635
2-[2-hydroxyethyl(methyl)amino]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 99940736
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726357
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103755796
N-(3,3-difluoro-2-hydroxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 103769889
N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 103769904
N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 103915332
N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 104857649

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 43417881) is N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is CCC(CO)NC(=O)CCSCc1csc(C)n1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is ISTKJMSYSDLKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-3-10(6-15)14-12(16)4-5-17-7-11-8-18-9(2)13-11/h8,10,15H,3-7H2,1-2H3,(H,14,16).
What are the key properties of N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 288.44 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 43417881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).