4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine

C21H21N5OS3 — CID 24679680

IUPAC4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
SMILESc1ccc(Nc2nc(CSc3nnc(-c4cccs4)n3CC3CCCO3)cs2)cc1
InChIInChI=1S/C21H21N5OS3/c1-2-6-15(7-3-1)22-20-23-16(13-29-20)14-30-21-25-24-19(18-9-5-11-28-18)26(21)12-17-8-4-10-27-17/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2,(H,22,23)
InChIKeyPQZQAMFJHDEQHJ-UHFFFAOYSA-N
MW455.63 g/mol
LogP5.68
Rot. Bonds8

About 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine

4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine (PubChem CID 24679680) has the molecular formula C21H21N5OS3 and a molecular weight of 455.63 g/mol. Its IUPAC name is 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
PubChem CID24679680
Molecular FormulaC21H21N5OS3
Molecular Weight455.63 g/mol
Exact Mass455.09
IUPAC Name4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
SMILESc1ccc(Nc2nc(CSc3nnc(-c4cccs4)n3CC3CCCO3)cs2)cc1
InChIInChI=1S/C21H21N5OS3/c1-2-6-15(7-3-1)22-20-23-16(13-29-20)14-30-21-25-24-19(18-9-5-11-28-18)26(21)12-17-8-4-10-27-17/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2,(H,22,23)
InChIKeyPQZQAMFJHDEQHJ-UHFFFAOYSA-N
XLogP5.68
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine with MolForge

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Related Compounds

2-(2-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725378
2-(furan-2-yl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55529697
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 17438905
2-[(4-methylphenoxy)methyl]-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55491277
(1S)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 39972637
6-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 55317764
5,7-dimethyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 41072546
9-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 42894012
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 4880183
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901033

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine (CID 24679680) is 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine is c1ccc(Nc2nc(CSc3nnc(-c4cccs4)n3CC3CCCO3)cs2)cc1.
What is the InChIKey of 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?
The InChIKey is PQZQAMFJHDEQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS3/c1-2-6-15(7-3-1)22-20-23-16(13-29-20)14-30-21-25-24-19(18-9-5-11-28-18)26(21)12-17-8-4-10-27-17/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2,(H,22,23).
What are the key properties of 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?
4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine has a molecular weight of 455.63 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 24679680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).