N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C23H29N5O3S2 — CID 135957919

IUPACN-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H29N5O3S2/c1-2-3-11-27(17-10-12-33(30,31)15-17)21(29)14-32-23-26-25-22(28(23)16-8-9-16)19-13-24-20-7-5-4-6-18(19)20/h4-7,13,16-17,24H,2-3,8-12,14-15H2,1H3/t17-/m1/s1
InChIKeyAPHFIQFVJDASHR-QGZVFWFLSA-N
MW487.65 g/mol
LogP3.67
Rot. Bonds9

About N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 135957919) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID135957919
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC NameN-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H29N5O3S2/c1-2-3-11-27(17-10-12-33(30,31)15-17)21(29)14-32-23-26-25-22(28(23)16-8-9-16)19-13-24-20-7-5-4-6-18(19)20/h4-7,13,16-17,24H,2-3,8-12,14-15H2,1H3/t17-/m1/s1
InChIKeyAPHFIQFVJDASHR-QGZVFWFLSA-N
XLogP3.67
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

N,N-dibutyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135773566
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 135724690
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 41117140
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 136755121
N-(cyclopenten-1-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 135623488
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4818009
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55355160
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18204600
N-butyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16505723
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556320

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 135957919) is N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CCCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is APHFIQFVJDASHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-2-3-11-27(17-10-12-33(30,31)15-17)21(29)14-32-23-26-25-22(28(23)16-8-9-16)19-13-24-20-7-5-4-6-18(19)20/h4-7,13,16-17,24H,2-3,8-12,14-15H2,1H3/t17-/m1/s1.
What are the key properties of N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 487.65 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 135957919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).