1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C19H27N5OS2 — CID 112776556

IUPAC1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SCc2coc(-c3cccs3)n2)nnc1C(CC)N(C)C
InChIInChI=1S/C19H27N5OS2/c1-5-7-10-24-17(15(6-2)23(3)4)21-22-19(24)27-13-14-12-25-18(20-14)16-9-8-11-26-16/h8-9,11-12,15H,5-7,10,13H2,1-4H3
InChIKeyYBDCAKFXZFRCHN-UHFFFAOYSA-N
MW405.59 g/mol
LogP5.10
Rot. Bonds10

About 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 112776556) has the molecular formula C19H27N5OS2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID112776556
Molecular FormulaC19H27N5OS2
Molecular Weight405.59 g/mol
Exact Mass405.17
IUPAC Name1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SCc2coc(-c3cccs3)n2)nnc1C(CC)N(C)C
InChIInChI=1S/C19H27N5OS2/c1-5-7-10-24-17(15(6-2)23(3)4)21-22-19(24)27-13-14-12-25-18(20-14)16-9-8-11-26-16/h8-9,11-12,15H,5-7,10,13H2,1-4H3
InChIKeyYBDCAKFXZFRCHN-UHFFFAOYSA-N
XLogP5.10
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 95157460
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 7625422
1-[4-butyl-5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112808507
1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 46806138
1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776603
(1R)-1-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-butyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 25378230
1-[4-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602876
4-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 8804352
1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butan-2-amine
CID 66230325
2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 17437492
2-thiophen-2-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 51294564

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 112776556) is 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CCCCn1c(SCc2coc(-c3cccs3)n2)nnc1C(CC)N(C)C.
What is the InChIKey of 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is YBDCAKFXZFRCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS2/c1-5-7-10-24-17(15(6-2)23(3)4)21-22-19(24)27-13-14-12-25-18(20-14)16-9-8-11-26-16/h8-9,11-12,15H,5-7,10,13H2,1-4H3.
What are the key properties of 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 405.59 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 112776556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).