(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H24ClN5O3S — CID 41071474

IUPAC(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H24ClN5O3S/c1-14(21(29)25-19-10-7-16(23)12-24-19)32-22-27-26-20(15-5-8-17(30-2)9-6-15)28(22)13-18-4-3-11-31-18/h5-10,12,14,18H,3-4,11,13H2,1-2H3,(H,24,25,29)/t14-,18-/m0/s1
InChIKeyWSSFWBJRWUDFGI-KSSFIOAISA-N
MW473.99 g/mol
LogP4.30
Rot. Bonds8

About (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41071474) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41071474
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H24ClN5O3S/c1-14(21(29)25-19-10-7-16(23)12-24-19)32-22-27-26-20(15-5-8-17(30-2)9-6-15)28(22)13-18-4-3-11-31-18/h5-10,12,14,18H,3-4,11,13H2,1-2H3,(H,24,25,29)/t14-,18-/m0/s1
InChIKeyWSSFWBJRWUDFGI-KSSFIOAISA-N
XLogP4.30
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16537606
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014574
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16537662
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24557730
N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418677
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
(2S)-2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2388694
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole
CID 75398765
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46623063
N-(2,6-dichlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537725
(2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
CID 2561086

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41071474) is (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is WSSFWBJRWUDFGI-KSSFIOAISA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-14(21(29)25-19-10-7-16(23)12-24-19)32-22-27-26-20(15-5-8-17(30-2)9-6-15)28(22)13-18-4-3-11-31-18/h5-10,12,14,18H,3-4,11,13H2,1-2H3,(H,24,25,29)/t14-,18-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 473.99 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41071474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).