N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide

C20H31N5O2S — CID 56562547

IUPACN-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCCn1c(CCNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)n[nH]c1=S
InChIInChI=1S/C20H31N5O2S/c1-2-25-16(23-24-19(25)28)3-5-21-17(26)4-6-22-18(27)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-15H,2-12H2,1H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyJHGMVYKZUYGSML-UHFFFAOYSA-N
MW405.57 g/mol
LogP2.34
Rot. Bonds8

About N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 56562547) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID56562547
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC NameN-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCCn1c(CCNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)n[nH]c1=S
InChIInChI=1S/C20H31N5O2S/c1-2-25-16(23-24-19(25)28)3-5-21-17(26)4-6-22-18(27)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-15H,2-12H2,1H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyJHGMVYKZUYGSML-UHFFFAOYSA-N
XLogP2.34
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 30550443
1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea
CID 122154802
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]adamantane-1-carboxamide
CID 110717149
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(3-hydroxyphenyl)cyclopropane-1-carboxamide
CID 102558496
N-[3-(tert-butylamino)-3-oxopropyl]adamantane-1-carboxamide
CID 51175569
N-[3-[3-(2-methoxyethoxy)propylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 55407932
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 56562494
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]adamantane-1-carboxamide
CID 18190949
N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 9308931
N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 56578127
N-[4-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 56578316

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide (CID 56562547) is N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide is CCn1c(CCNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)n[nH]c1=S.
What is the InChIKey of N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is JHGMVYKZUYGSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-2-25-16(23-24-19(25)28)3-5-21-17(26)4-6-22-18(27)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-15H,2-12H2,1H3,(H,21,26)(H,22,27)(H,24,28).
What are the key properties of N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 56562547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).