N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide

C21H24N6OS — CID 163213850

IUPACN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide
SMILESCOc1ccnc(N2CC3(CN(C(=S)N/N=C4\CCCc5cccnc54)C3)C2)c1
InChIInChI=1S/C21H24N6OS/c1-28-16-7-9-22-18(10-16)26-11-21(12-26)13-27(14-21)20(29)25-24-17-6-2-4-15-5-3-8-23-19(15)17/h3,5,7-10H,2,4,6,11-14H2,1H3,(H,25,29)/b24-17+
InChIKeyAWEWCUXVVQLPJO-JJIBRWJFSA-N
MW408.53 g/mol
LogP2.22
Rot. Bonds3

About N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide

N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide (PubChem CID 163213850) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide.

Molecular Properties

Compound NameN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide
PubChem CID163213850
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC NameN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide
SMILESCOc1ccnc(N2CC3(CN(C(=S)N/N=C4\CCCc5cccnc54)C3)C2)c1
InChIInChI=1S/C21H24N6OS/c1-28-16-7-9-22-18(10-16)26-11-21(12-26)13-27(14-21)20(29)25-24-17-6-2-4-15-5-3-8-23-19(15)17/h3,5,7-10H,2,4,6,11-14H2,1H3,(H,25,29)/b24-17+
InChIKeyAWEWCUXVVQLPJO-JJIBRWJFSA-N
XLogP2.22
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide?
The IUPAC name of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide (CID 163213850) is N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide.
What is the SMILES notation for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide?
The canonical SMILES for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide is COc1ccnc(N2CC3(CN(C(=S)N/N=C4\CCCc5cccnc54)C3)C2)c1.
What is the InChIKey of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide?
The InChIKey is AWEWCUXVVQLPJO-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-28-16-7-9-22-18(10-16)26-11-21(12-26)13-27(14-21)20(29)25-24-17-6-2-4-15-5-3-8-23-19(15)17/h3,5,7-10H,2,4,6,11-14H2,1H3,(H,25,29)/b24-17+.
What are the key properties of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide?
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide has a molecular weight of 408.53 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(4-methoxy-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide is sourced from PubChem (CID 163213850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).