N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

C22H23N5O3S — CID 51894695

IUPACN-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
SMILESC=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccco1
InChIInChI=1S/C22H23N5O3S/c1-3-11-27-20(15(2)23-21(29)18-9-6-13-30-18)24-25-22(27)31-14-19(28)26-12-10-16-7-4-5-8-17(16)26/h3-9,13,15H,1,10-12,14H2,2H3,(H,23,29)/t15-/m0/s1
InChIKeyHRMZLCCYUBSAEM-HNNXBMFYSA-N
MW437.53 g/mol
LogP3.23
Rot. Bonds8

About N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (PubChem CID 51894695) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
PubChem CID51894695
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
SMILESC=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccco1
InChIInChI=1S/C22H23N5O3S/c1-3-11-27-20(15(2)23-21(29)18-9-6-13-30-18)24-25-22(27)31-14-19(28)26-12-10-16-7-4-5-8-17(16)26/h3-9,13,15H,1,10-12,14H2,2H3,(H,23,29)/t15-/m0/s1
InChIKeyHRMZLCCYUBSAEM-HNNXBMFYSA-N
XLogP3.23
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43870259
N-[(1S)-1-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990068
N-[1-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495225
N-[(1R)-1-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 28523439
N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 135640936
N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 39819255
N-[1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 6495259
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 6495155
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4111235
N-[1-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16973566
1-(2,3-dihydroindol-1-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1303385
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6495897

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (CID 51894695) is N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccco1.
What is the InChIKey of N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The InChIKey is HRMZLCCYUBSAEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-3-11-27-20(15(2)23-21(29)18-9-6-13-30-18)24-25-22(27)31-14-19(28)26-12-10-16-7-4-5-8-17(16)26/h3-9,13,15H,1,10-12,14H2,2H3,(H,23,29)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 51894695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).