N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

C18H23N7O2S — CID 55431762

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESCSc1nnc(CCCNc2nc3ccccn3c2[N+](=O)[O-])n1C1CCCC1
InChIInChI=1S/C18H23N7O2S/c1-28-18-22-21-15(24(18)13-7-2-3-8-13)10-6-11-19-16-17(25(26)27)23-12-5-4-9-14(23)20-16/h4-5,9,12-13,19H,2-3,6-8,10-11H2,1H3
InChIKeyFFCLCSDFTCQPCI-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.72
Rot. Bonds8

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (PubChem CID 55431762) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
PubChem CID55431762
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESCSc1nnc(CCCNc2nc3ccccn3c2[N+](=O)[O-])n1C1CCCC1
InChIInChI=1S/C18H23N7O2S/c1-28-18-22-21-15(24(18)13-7-2-3-8-13)10-6-11-19-16-17(25(26)27)23-12-5-4-9-14(23)20-16/h4-5,9,12-13,19H,2-3,6-8,10-11H2,1H3
InChIKeyFFCLCSDFTCQPCI-UHFFFAOYSA-N
XLogP3.72
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (CID 55431762) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is CSc1nnc(CCCNc2nc3ccccn3c2[N+](=O)[O-])n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The InChIKey is FFCLCSDFTCQPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-28-18-22-21-15(24(18)13-7-2-3-8-13)10-6-11-19-16-17(25(26)27)23-12-5-4-9-14(23)20-16/h4-5,9,12-13,19H,2-3,6-8,10-11H2,1H3.
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine has a molecular weight of 401.50 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is sourced from PubChem (CID 55431762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).