(E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide

C22H30N4O2S — CID 51926674

IUPAC(E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
SMILESCSc1nnc(CCCNC(=O)/C=C/c2ccc([C@@H]3C[C@@H]3C)o2)n1C1CCCC1
InChIInChI=1S/C22H30N4O2S/c1-15-14-18(15)19-11-9-17(28-19)10-12-21(27)23-13-5-8-20-24-25-22(29-2)26(20)16-6-3-4-7-16/h9-12,15-16,18H,3-8,13-14H2,1-2H3,(H,23,27)/b12-10+/t15-,18+/m0/s1
InChIKeyRRDBQOZCOQAIDN-NBAITMJHSA-N
MW414.58 g/mol
LogP4.59
Rot. Bonds9

About (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide

(E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide (PubChem CID 51926674) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
PubChem CID51926674
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name(E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
SMILESCSc1nnc(CCCNC(=O)/C=C/c2ccc([C@@H]3C[C@@H]3C)o2)n1C1CCCC1
InChIInChI=1S/C22H30N4O2S/c1-15-14-18(15)19-11-9-17(28-19)10-12-21(27)23-13-5-8-20-24-25-22(29-2)26(20)16-6-3-4-7-16/h9-12,15-16,18H,3-8,13-14H2,1-2H3,(H,23,27)/b12-10+/t15-,18+/m0/s1
InChIKeyRRDBQOZCOQAIDN-NBAITMJHSA-N
XLogP4.59
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide (CID 51926674) is (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide is CSc1nnc(CCCNC(=O)/C=C/c2ccc([C@@H]3C[C@@H]3C)o2)n1C1CCCC1.
What is the InChIKey of (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The InChIKey is RRDBQOZCOQAIDN-NBAITMJHSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-15-14-18(15)19-11-9-17(28-19)10-12-21(27)23-13-5-8-20-24-25-22(29-2)26(20)16-6-3-4-7-16/h9-12,15-16,18H,3-8,13-14H2,1-2H3,(H,23,27)/b12-10+/t15-,18+/m0/s1.
What are the key properties of (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
(E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide has a molecular weight of 414.58 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 51926674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).