N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C24H28ClN5O2S — CID 30477383

IUPACN-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C24H28ClN5O2S/c1-32-18-10-8-17(9-11-18)23-27-28-24(33)30(23)15-12-22(31)26-16-21(29-13-4-5-14-29)19-6-2-3-7-20(19)25/h2-3,6-11,21H,4-5,12-16H2,1H3,(H,26,31)(H,28,33)/t21-/m1/s1
InChIKeyCHAMZLYRJOXHJB-OAQYLSRUSA-N
MW486.04 g/mol
LogP4.61
Rot. Bonds9

About N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 30477383) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID30477383
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC NameN-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C24H28ClN5O2S/c1-32-18-10-8-17(9-11-18)23-27-28-24(33)30(23)15-12-22(31)26-16-21(29-13-4-5-14-29)19-6-2-3-7-20(19)25/h2-3,6-11,21H,4-5,12-16H2,1H3,(H,26,31)(H,28,33)/t21-/m1/s1
InChIKeyCHAMZLYRJOXHJB-OAQYLSRUSA-N
XLogP4.61
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 30477383) is N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is CHAMZLYRJOXHJB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c1-32-18-10-8-17(9-11-18)23-27-28-24(33)30(23)15-12-22(31)26-16-21(29-13-4-5-14-29)19-6-2-3-7-20(19)25/h2-3,6-11,21H,4-5,12-16H2,1H3,(H,26,31)(H,28,33)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 486.04 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 30477383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).