2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C23H36N6OS — CID 92509420

IUPAC2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](CC)N(C)C
InChIInChI=1S/C23H36N6OS/c1-5-7-13-29-22(20(6-2)26(3)4)24-25-23(29)31-18-21(30)28-16-14-27(15-17-28)19-11-9-8-10-12-19/h8-12,20H,5-7,13-18H2,1-4H3/t20-/m1/s1
InChIKeyIQWHMVDGLHKHEY-HXUWFJFHSA-N
MW444.65 g/mol
LogP3.53
Rot. Bonds10

About 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 92509420) has the molecular formula C23H36N6OS and a molecular weight of 444.65 g/mol. Its IUPAC name is 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID92509420
Molecular FormulaC23H36N6OS
Molecular Weight444.65 g/mol
Exact Mass444.27
IUPAC Name2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](CC)N(C)C
InChIInChI=1S/C23H36N6OS/c1-5-7-13-29-22(20(6-2)26(3)4)24-25-23(29)31-18-21(30)28-16-14-27(15-17-28)19-11-9-8-10-12-19/h8-12,20H,5-7,13-18H2,1-4H3/t20-/m1/s1
InChIKeyIQWHMVDGLHKHEY-HXUWFJFHSA-N
XLogP3.53
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dibenzyl-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4574237
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 112776642
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 78465986
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 95157460
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 112776560
N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40814429
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 112776555
1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 46672558
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431744

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 92509420) is 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is CCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](CC)N(C)C.
What is the InChIKey of 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is IQWHMVDGLHKHEY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H36N6OS/c1-5-7-13-29-22(20(6-2)26(3)4)24-25-23(29)31-18-21(30)28-16-14-27(15-17-28)19-11-9-8-10-12-19/h8-12,20H,5-7,13-18H2,1-4H3/t20-/m1/s1.
What are the key properties of 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 444.65 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 92509420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).