(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

C25H29ClN4O2S — CID 42171044

IUPAC(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCc1ccccc1-n1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C25H29ClN4O2S/c1-17-8-4-7-11-21(17)30-22(15-27-23(31)18-12-13-32-25(2,3)14-18)28-29-24(30)33-16-19-9-5-6-10-20(19)26/h4-11,18H,12-16H2,1-3H3,(H,27,31)/t18-/m0/s1
InChIKeyBVEGWJKDGFJJDP-SFHVURJKSA-N
MW485.05 g/mol
LogP5.34
Rot. Bonds7

About (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 42171044) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID42171044
Molecular FormulaC25H29ClN4O2S
Molecular Weight485.05 g/mol
Exact Mass484.17
IUPAC Name(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCc1ccccc1-n1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C25H29ClN4O2S/c1-17-8-4-7-11-21(17)30-22(15-27-23(31)18-12-13-32-25(2,3)14-18)28-29-24(30)33-16-19-9-5-6-10-20(19)26/h4-11,18H,12-16H2,1-3H3,(H,27,31)/t18-/m0/s1
InChIKeyBVEGWJKDGFJJDP-SFHVURJKSA-N
XLogP5.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.05
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide with MolForge

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Related Compounds

N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 45239061
(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 25293273
(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26278371
(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
CID 26342023
(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26361469
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea
CID 3439400
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea
CID 1065859
N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
CID 4682307
2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 1065091
1-tert-butyl-3-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065949
2,4-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4237159
1-(4-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42756467

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (CID 42171044) is (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is Cc1ccccc1-n1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl.
What is the InChIKey of (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is BVEGWJKDGFJJDP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-17-8-4-7-11-21(17)30-22(15-27-23(31)18-12-13-32-25(2,3)14-18)28-29-24(30)33-16-19-9-5-6-10-20(19)26/h4-11,18H,12-16H2,1-3H3,(H,27,31)/t18-/m0/s1.
What are the key properties of (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 485.05 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 42171044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).