N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

C19H22N6O2S — CID 167507539

IUPACN-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)c2ncnn2-c2ccc(N=S(C)(C)=O)cn2)c1
InChIInChI=1S/C19H22N6O2S/c1-13-6-5-7-15(10-13)19(26)23-14(2)18-21-12-22-25(18)17-9-8-16(11-20-17)24-28(3,4)27/h5-12,14H,1-4H3,(H,23,26)/t14-/m0/s1
InChIKeyNZPKHCJXAKVUNU-AWEZNQCLSA-N
MW398.49 g/mol
LogP2.82
Rot. Bonds5

About N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 167507539) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
PubChem CID167507539
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)c2ncnn2-c2ccc(N=S(C)(C)=O)cn2)c1
InChIInChI=1S/C19H22N6O2S/c1-13-6-5-7-15(10-13)19(26)23-14(2)18-21-12-22-25(18)17-9-8-16(11-20-17)24-28(3,4)27/h5-12,14H,1-4H3,(H,23,26)/t14-/m0/s1
InChIKeyNZPKHCJXAKVUNU-AWEZNQCLSA-N
XLogP2.82
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167507575
N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167507687
N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide
CID 167507622
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
CID 162496253
6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838824
5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane
CID 158567778
3-chloro-N-[(1S)-1-[2-[5-[[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]methyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 167507596
N-[(1S)-1-[2-(5-amino-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 162496216
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135185441
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 167507539) is N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](C)c2ncnn2-c2ccc(N=S(C)(C)=O)cn2)c1.
What is the InChIKey of N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
The InChIKey is NZPKHCJXAKVUNU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-13-6-5-7-15(10-13)19(26)23-14(2)18-21-12-22-25(18)17-9-8-16(11-20-17)24-28(3,4)27/h5-12,14H,1-4H3,(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?
N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 398.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 167507539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).