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

C11H16F2N2O2S2 — CID 103769904

IUPACN-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)NCC(O)C(F)F)cs1
InChIInChI=1S/C11H16F2N2O2S2/c1-7-15-8(6-19-7)5-18-3-2-10(17)14-4-9(16)11(12)13/h6,9,11,16H,2-5H2,1H3,(H,14,17)
InChIKeyNFIJIVIEWZKRLZ-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.82
Rot. Bonds8

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

N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 103769904) has the molecular formula C11H16F2N2O2S2 and a molecular weight of 310.39 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID103769904
Molecular FormulaC11H16F2N2O2S2
Molecular Weight310.39 g/mol
Exact Mass310.06
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)NCC(O)C(F)F)cs1
InChIInChI=1S/C11H16F2N2O2S2/c1-7-15-8(6-19-7)5-18-3-2-10(17)14-4-9(16)11(12)13/h6,9,11,16H,2-5H2,1H3,(H,14,17)
InChIKeyNFIJIVIEWZKRLZ-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
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 45887787
2-[2-hydroxyethyl(methyl)amino]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 99940736
2,2,2-trifluoro-N-[2-(4-methyl-thiazol-2-yl)-ethyl]-acetamide
CID 39072071
3,3,3-trifluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 51079870
(2R)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943799
(2S)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943800
1,1,1-Trifluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 61529784
1,1,1-Trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 63902096
1,1,1-Trifluoro-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]propan-2-ol
CID 64481063
2-ethoxy-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
CID 71868742
2-methoxy-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
CID 71985962

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 103769904) is N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1nc(CSCCC(=O)NCC(O)C(F)F)cs1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is NFIJIVIEWZKRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2S2/c1-7-15-8(6-19-7)5-18-3-2-10(17)14-4-9(16)11(12)13/h6,9,11,16H,2-5H2,1H3,(H,14,17).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-(3,3-difluoro-2-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-(3,3-difluoro-2-hydroxypropyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 103769904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).