3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

C20H23N5O3S — CID 39537580

IUPAC3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)nnc1C1CC1
InChIInChI=1S/C20H23N5O3S/c21-17(27)8-9-25-19(12-4-5-12)23-24-20(25)29-11-16(26)14-6-7-15-13(10-14)2-1-3-18(28)22-15/h6-7,10,12H,1-5,8-9,11H2,(H2,21,27)(H,22,28)
InChIKeyXCYAKLRKPMKUSE-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.28
Rot. Bonds8

About 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 39537580) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
PubChem CID39537580
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)nnc1C1CC1
InChIInChI=1S/C20H23N5O3S/c21-17(27)8-9-25-19(12-4-5-12)23-24-20(25)29-11-16(26)14-6-7-15-13(10-14)2-1-3-18(28)22-15/h6-7,10,12H,1-5,8-9,11H2,(H2,21,27)(H,22,28)
InChIKeyXCYAKLRKPMKUSE-UHFFFAOYSA-N
XLogP2.28
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
CID 8023202
3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 24649406
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 16502674
6-[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]-3,4-dihydro-1H-quinolin-2-one
CID 14207317
6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 8722859
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 40585550
3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
6-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 25382223
6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 9456238
3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041641
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 9378089
7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39532723

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (CID 39537580) is 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)nnc1C1CC1.
What is the InChIKey of 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is XCYAKLRKPMKUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c21-17(27)8-9-25-19(12-4-5-12)23-24-20(25)29-11-16(26)14-6-7-15-13(10-14)2-1-3-18(28)22-15/h6-7,10,12H,1-5,8-9,11H2,(H2,21,27)(H,22,28).
What are the key properties of 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 39537580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).