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

C11H16F2N2O2S2 — CID 104857649

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)NCC(F)(F)CO)cs1
InChIInChI=1S/C11H16F2N2O2S2/c1-8-15-9(5-19-8)4-18-3-2-10(17)14-6-11(12,13)7-16/h5,16H,2-4,6-7H2,1H3,(H,14,17)
InChIKeyMCUWYKZEGUDEKY-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.82
Rot. Bonds8

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

N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 104857649) has the molecular formula C11H16F2N2O2S2 and a molecular weight of 310.39 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID104857649
Molecular FormulaC11H16F2N2O2S2
Molecular Weight310.39 g/mol
Exact Mass310.06
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)NCC(F)(F)CO)cs1
InChIInChI=1S/C11H16F2N2O2S2/c1-8-15-9(5-19-8)4-18-3-2-10(17)14-6-11(12,13)7-16/h5,16H,2-4,6-7H2,1H3,(H,14,17)
InChIKeyMCUWYKZEGUDEKY-UHFFFAOYSA-N
XLogP1.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.82
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

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
2,2,2-trifluoro-N-[2-(4-methyl-thiazol-2-yl)-ethyl]-acetamide
CID 39072071
2-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 150435920
2-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide
CID 156794408
3,3,3-trifluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 51079870
2,2,2-trifluoro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 63095053
2-methyl-3-methylsulfanyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]propanamide
CID 71993366
2-tert-butylsulfanyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]acetamide
CID 71993370
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfinyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 72025115
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 78766402

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 104857649) is N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1nc(CSCCC(=O)NCC(F)(F)CO)cs1.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is MCUWYKZEGUDEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2S2/c1-8-15-9(5-19-8)4-18-3-2-10(17)14-6-11(12,13)7-16/h5,16H,2-4,6-7H2,1H3,(H,14,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 310.39 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 104857649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).