N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide

C20H23N5OS — CID 139361141

IUPACN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIInChI=1S/C20H23N5OS/c1-13(2)17-9-6-10-18(23-17)19(26)22-16-8-5-7-15(11-16)14(3)27-20-24-21-12-25(20)4/h5-14H,1-4H3,(H,22,26)/t14-/m0/s1
InChIKeyGAKHHJLNAGMVSD-AWEZNQCLSA-N
MW381.51 g/mol
LogP4.44
Rot. Bonds6

About N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide (PubChem CID 139361141) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide
PubChem CID139361141
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIInChI=1S/C20H23N5OS/c1-13(2)17-9-6-10-18(23-17)19(26)22-16-8-5-7-15(11-16)14(3)27-20-24-21-12-25(20)4/h5-14H,1-4H3,(H,22,26)/t14-/m0/s1
InChIKeyGAKHHJLNAGMVSD-AWEZNQCLSA-N
XLogP4.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide (CID 139361141) is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide is CC(C)c1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1.
What is the InChIKey of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide?
The InChIKey is GAKHHJLNAGMVSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-13(2)17-9-6-10-18(23-17)19(26)22-16-8-5-7-15(11-16)14(3)27-20-24-21-12-25(20)4/h5-14H,1-4H3,(H,22,26)/t14-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide?
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide has a molecular weight of 381.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 139361141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).