N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide

C16H27N5O2S — CID 52682080

IUPACN-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide
SMILESCSc1nnc(CCCNC(=O)CNC(=O)C2CC2)n1CC(C)C
InChIInChI=1S/C16H27N5O2S/c1-11(2)10-21-13(19-20-16(21)24-3)5-4-8-17-14(22)9-18-15(23)12-6-7-12/h11-12H,4-10H2,1-3H3,(H,17,22)(H,18,23)
InChIKeyWCQMFSGMYJIWAN-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.23
Rot. Bonds10

About N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide

N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide (PubChem CID 52682080) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide
PubChem CID52682080
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC NameN-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide
SMILESCSc1nnc(CCCNC(=O)CNC(=O)C2CC2)n1CC(C)C
InChIInChI=1S/C16H27N5O2S/c1-11(2)10-21-13(19-20-16(21)24-3)5-4-8-17-14(22)9-18-15(23)12-6-7-12/h11-12H,4-10H2,1-3H3,(H,17,22)(H,18,23)
InChIKeyWCQMFSGMYJIWAN-UHFFFAOYSA-N
XLogP1.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672864
1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide
CID 55981268
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(oxolan-2-yl)propanamide
CID 60513100
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 55448111
1-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119733156
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119294733
3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide (CID 52682080) is N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide is CSc1nnc(CCCNC(=O)CNC(=O)C2CC2)n1CC(C)C.
What is the InChIKey of N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide?
The InChIKey is WCQMFSGMYJIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-11(2)10-21-13(19-20-16(21)24-3)5-4-8-17-14(22)9-18-15(23)12-6-7-12/h11-12H,4-10H2,1-3H3,(H,17,22)(H,18,23).
What are the key properties of N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide?
N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide has a molecular weight of 353.49 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide is sourced from PubChem (CID 52682080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).