4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide

C21H27N7O3S — CID 24621264

IUPAC4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESNC(=O)CCn1c(SCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)nnc1C1CC1
InChIInChI=1S/C21H27N7O3S/c22-17(29)8-9-28-19(15-6-7-15)24-25-21(28)32-14-18(30)26-10-12-27(13-11-26)20(31)23-16-4-2-1-3-5-16/h1-5,15H,6-14H2,(H2,22,29)(H,23,31)
InChIKeyXAVFERQGFUYUTO-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.50
Rot. Bonds8

About 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide

4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 24621264) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
PubChem CID24621264
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESNC(=O)CCn1c(SCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)nnc1C1CC1
InChIInChI=1S/C21H27N7O3S/c22-17(29)8-9-28-19(15-6-7-15)24-25-21(28)32-14-18(30)26-10-12-27(13-11-26)20(31)23-16-4-2-1-3-5-16/h1-5,15H,6-14H2,(H2,22,29)(H,23,31)
InChIKeyXAVFERQGFUYUTO-UHFFFAOYSA-N
XLogP1.50
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide with MolForge

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Related Compounds

3-[3-cyclopropyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041207
3-[3-cyclopropyl-5-[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 55541806
3-[3-cyclopropyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46510944
4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 24522323
4-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 55443705
N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide
CID 24523874
3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041641
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78785588
3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
4-[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]-N-phenylpiperazine-1-carboxamide
CID 24579377
3-[3-cyclopropyl-5-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24621263

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide (CID 24621264) is 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide is NC(=O)CCn1c(SCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)nnc1C1CC1.
What is the InChIKey of 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is XAVFERQGFUYUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c22-17(29)8-9-28-19(15-6-7-15)24-25-21(28)32-14-18(30)26-10-12-27(13-11-26)20(31)23-16-4-2-1-3-5-16/h1-5,15H,6-14H2,(H2,22,29)(H,23,31).
What are the key properties of 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide?
4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 24621264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).