N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide

C19H27N7O2 — CID 166430025

IUPACN-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESC#CCCC1(CCNC(=O)CN(C(=O)CCn2cncn2)C2CCCC2)N=N1
InChIInChI=1S/C19H27N7O2/c1-2-3-9-19(23-24-19)10-11-21-17(27)13-26(16-6-4-5-7-16)18(28)8-12-25-15-20-14-22-25/h1,14-16H,3-13H2,(H,21,27)
InChIKeySHTXIQVCBBQLGP-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.52
Rot. Bonds11

About N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide

N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 166430025) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID166430025
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC NameN-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESC#CCCC1(CCNC(=O)CN(C(=O)CCn2cncn2)C2CCCC2)N=N1
InChIInChI=1S/C19H27N7O2/c1-2-3-9-19(23-24-19)10-11-21-17(27)13-26(16-6-4-5-7-16)18(28)8-12-25-15-20-14-22-25/h1,14-16H,3-13H2,(H,21,27)
InChIKeySHTXIQVCBBQLGP-UHFFFAOYSA-N
XLogP1.52
TPSA104.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-(2-hydroxyethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 54942539
methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate
CID 124841521
N-cyclopropyl-N-(pyrrolidin-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 104974211
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxyacetamide
CID 146152620
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 167889266
N-[2-(cyclopropylamino)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 62665464
N-cyclooctyl-3-(1,2,4-triazol-1-yl)propanamide
CID 31336018
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 166417842
N-propyl-N-pyrrolidin-3-yl-3-(1,2,4-triazol-1-yl)propanamide
CID 60806180
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide
CID 166430030
N-propyl-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propanamide
CID 78970605

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide (CID 166430025) is N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide is C#CCCC1(CCNC(=O)CN(C(=O)CCn2cncn2)C2CCCC2)N=N1.
What is the InChIKey of N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is SHTXIQVCBBQLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-2-3-9-19(23-24-19)10-11-21-17(27)13-26(16-6-4-5-7-16)18(28)8-12-25-15-20-14-22-25/h1,14-16H,3-13H2,(H,21,27).
What are the key properties of N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide?
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 385.47 g/mol, XLogP of 1.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 166430025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).