2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C23H24N6OS — CID 31383451

IUPAC2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCC(c3nc4ccccc4o3)CC2)nc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C23H24N6OS/c31-23-28(26-21(29(23)18-5-6-18)16-7-11-24-12-8-16)15-27-13-9-17(10-14-27)22-25-19-3-1-2-4-20(19)30-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-15H2
InChIKeyGSLBMEIYHAXQDC-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.79
Rot. Bonds5

About 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 31383451) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID31383451
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCC(c3nc4ccccc4o3)CC2)nc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C23H24N6OS/c31-23-28(26-21(29(23)18-5-6-18)16-7-11-24-12-8-16)15-27-13-9-17(10-14-27)22-25-19-3-1-2-4-20(19)30-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-15H2
InChIKeyGSLBMEIYHAXQDC-UHFFFAOYSA-N
XLogP4.79
TPSA64.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55861349
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
CID 51284264
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27366614
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9205096
2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17395861
2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55699842
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
2-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]-1,3-benzoxazole
CID 17462415
4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 17409570
4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 18093109
2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55410754
2-[1-[5-(5-phenyltetrazol-2-yl)pentyl]piperidin-4-yl]-1,3-benzoxazole
CID 56550712

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 31383451) is 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCC(c3nc4ccccc4o3)CC2)nc(-c2ccncc2)n1C1CC1.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is GSLBMEIYHAXQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c31-23-28(26-21(29(23)18-5-6-18)16-7-11-24-12-8-16)15-27-13-9-17(10-14-27)22-25-19-3-1-2-4-20(19)30-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-15H2.
What are the key properties of 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 432.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 31383451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).