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

C22H21N5OS — CID 139360730

IUPAC4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc2ccccc12
InChIInChI=1S/C22H21N5OS/c1-14-11-20(25-19-10-5-4-9-18(14)19)21(28)24-17-8-6-7-16(12-17)15(2)29-22-26-23-13-27(22)3/h4-13,15H,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyMJALKKDAWIENQW-HNNXBMFYSA-N
MW403.51 g/mol
LogP4.78
Rot. Bonds5

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

4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (PubChem CID 139360730) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
PubChem CID139360730
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc2ccccc12
InChIInChI=1S/C22H21N5OS/c1-14-11-20(25-19-10-5-4-9-18(14)19)21(28)24-17-8-6-7-16(12-17)15(2)29-22-26-23-13-27(22)3/h4-13,15H,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyMJALKKDAWIENQW-HNNXBMFYSA-N
XLogP4.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
The IUPAC name of 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (CID 139360730) is 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
The canonical SMILES for 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc2ccccc12.
What is the InChIKey of 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
The InChIKey is MJALKKDAWIENQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14-11-20(25-19-10-5-4-9-18(14)19)21(28)24-17-8-6-7-16(12-17)15(2)29-22-26-23-13-27(22)3/h4-13,15H,1-3H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 139360730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).