2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide

C24H28N6O3S — CID 55506143

IUPAC2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
SMILESCN(C(=O)CSc1nnc(N2CCCC2)n1C1CC1)c1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C24H28N6O3S/c1-28(20-9-3-2-8-19(20)22(32)25-15-18-7-6-14-33-18)21(31)16-34-24-27-26-23(29-12-4-5-13-29)30(24)17-10-11-17/h2-3,6-9,14,17H,4-5,10-13,15-16H2,1H3,(H,25,32)
InChIKeyGIXRYKYMBIOFKH-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.49
Rot. Bonds9

About 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide

2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide (PubChem CID 55506143) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
PubChem CID55506143
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
SMILESCN(C(=O)CSc1nnc(N2CCCC2)n1C1CC1)c1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C24H28N6O3S/c1-28(20-9-3-2-8-19(20)22(32)25-15-18-7-6-14-33-18)21(31)16-34-24-27-26-23(29-12-4-5-13-29)30(24)17-10-11-17/h2-3,6-9,14,17H,4-5,10-13,15-16H2,1H3,(H,25,32)
InChIKeyGIXRYKYMBIOFKH-UHFFFAOYSA-N
XLogP3.49
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(2-chlorophenyl)sulfanylacetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
CID 8555309
2-[[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
CID 18166628
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55403926
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 42161364
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] furan-3-carboxylate
CID 18154760
N-(furan-2-ylmethyl)-2-[methyl-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]benzamide
CID 8913720
N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 42161060
1-O-tert-butyl 3-O-[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55473420
2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
CID 55410554
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
CID 43045988
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 55402571
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 4-hydroxybenzoate
CID 55397483

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide (CID 55506143) is 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide is CN(C(=O)CSc1nnc(N2CCCC2)n1C1CC1)c1ccccc1C(=O)NCc1ccco1.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is GIXRYKYMBIOFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-28(20-9-3-2-8-19(20)22(32)25-15-18-7-6-14-33-18)21(31)16-34-24-27-26-23(29-12-4-5-13-29)30(24)17-10-11-17/h2-3,6-9,14,17H,4-5,10-13,15-16H2,1H3,(H,25,32).
What are the key properties of 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide?
2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 480.59 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 55506143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).