N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C23H24ClN5OS2 — CID 41081245

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5OS2/c1-4-13-29-21(16-9-11-17(24)12-10-16)26-27-23(29)31-14-20(30)28(3)15(2)22-25-18-7-5-6-8-19(18)32-22/h5-12,15H,4,13-14H2,1-3H3/t15-/m0/s1
InChIKeyVQZLUDGUHJGECH-HNNXBMFYSA-N
MW486.07 g/mol
LogP5.93
Rot. Bonds8

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 41081245) has the molecular formula C23H24ClN5OS2 and a molecular weight of 486.07 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID41081245
Molecular FormulaC23H24ClN5OS2
Molecular Weight486.07 g/mol
Exact Mass485.11
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5OS2/c1-4-13-29-21(16-9-11-17(24)12-10-16)26-27-23(29)31-14-20(30)28(3)15(2)22-25-18-7-5-6-8-19(18)32-22/h5-12,15H,4,13-14H2,1-3H3/t15-/m0/s1
InChIKeyVQZLUDGUHJGECH-HNNXBMFYSA-N
XLogP5.93
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.07
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41236914
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17446600
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636536
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
CID 8636530
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 24674349
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41104281
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 8515212
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41133986
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406493
(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406494
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 9469167
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 40987912

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 41081245) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CCCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is VQZLUDGUHJGECH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24ClN5OS2/c1-4-13-29-21(16-9-11-17(24)12-10-16)26-27-23(29)31-14-20(30)28(3)15(2)22-25-18-7-5-6-8-19(18)32-22/h5-12,15H,4,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 486.07 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 41081245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).