N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide

C18H23F2N3OS — CID 95041881

IUPACN-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CS[C@@H](C)c2c(F)cccc2F)n(C(C)(C)C)n1
InChIInChI=1S/C18H23F2N3OS/c1-11-9-15(23(22-11)18(3,4)5)21-16(24)10-25-12(2)17-13(19)7-6-8-14(17)20/h6-9,12H,10H2,1-5H3,(H,21,24)/t12-/m0/s1
InChIKeyVFMQUHKHAYFSNM-LBPRGKRZSA-N
MW367.47 g/mol
LogP4.66
Rot. Bonds5

About N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide

N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide (PubChem CID 95041881) has the molecular formula C18H23F2N3OS and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide
PubChem CID95041881
Molecular FormulaC18H23F2N3OS
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CS[C@@H](C)c2c(F)cccc2F)n(C(C)(C)C)n1
InChIInChI=1S/C18H23F2N3OS/c1-11-9-15(23(22-11)18(3,4)5)21-16(24)10-25-12(2)17-13(19)7-6-8-14(17)20/h6-9,12H,10H2,1-5H3,(H,21,24)/t12-/m0/s1
InChIKeyVFMQUHKHAYFSNM-LBPRGKRZSA-N
XLogP4.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide?
The IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide (CID 95041881) is N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide.
What is the SMILES notation for N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide?
The canonical SMILES for N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide is Cc1cc(NC(=O)CS[C@@H](C)c2c(F)cccc2F)n(C(C)(C)C)n1.
What is the InChIKey of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide?
The InChIKey is VFMQUHKHAYFSNM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23F2N3OS/c1-11-9-15(23(22-11)18(3,4)5)21-16(24)10-25-12(2)17-13(19)7-6-8-14(17)20/h6-9,12H,10H2,1-5H3,(H,21,24)/t12-/m0/s1.
What are the key properties of N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide?
N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide has a molecular weight of 367.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanylacetamide is sourced from PubChem (CID 95041881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).