2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide

C25H23N5O2S2 — CID 112806781

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C25H23N5O2S2/c31-22(27-24-26-20(14-33-24)18-8-9-21-19(12-18)10-11-32-21)15-34-25-29-28-23(17-6-7-17)30(25)13-16-4-2-1-3-5-16/h1-5,8-9,12,14,17H,6-7,10-11,13,15H2,(H,26,27,31)
InChIKeyYAJVUTYXWKFEHP-UHFFFAOYSA-N
MW489.63 g/mol
LogP4.99
Rot. Bonds8

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 112806781) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID112806781
Molecular FormulaC25H23N5O2S2
Molecular Weight489.63 g/mol
Exact Mass489.13
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C25H23N5O2S2/c31-22(27-24-26-20(14-33-24)18-8-9-21-19(12-18)10-11-32-21)15-34-25-29-28-23(17-6-7-17)30(25)13-16-4-2-1-3-5-16/h1-5,8-9,12,14,17H,6-7,10-11,13,15H2,(H,26,27,31)
InChIKeyYAJVUTYXWKFEHP-UHFFFAOYSA-N
XLogP4.99
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112806779
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378142
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19726596
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(3-phenylpropylsulfonyl)acetamide
CID 55687249
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 41174114
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55490002
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 1457445
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 35848049
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 33276933
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 55487502
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7442701
2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4882139

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide (CID 112806781) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is YAJVUTYXWKFEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c31-22(27-24-26-20(14-33-24)18-8-9-21-19(12-18)10-11-32-21)15-34-25-29-28-23(17-6-7-17)30(25)13-16-4-2-1-3-5-16/h1-5,8-9,12,14,17H,6-7,10-11,13,15H2,(H,26,27,31).
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 489.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112806781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).