N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide

C17H23ClN6S — CID 137033658

IUPACN-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
SMILESS=C(N/N=C1/CCNc2c(Cl)ccnc21)N1CCN2CCCCC2C1
InChIInChI=1S/C17H23ClN6S/c18-13-4-6-20-16-14(5-7-19-15(13)16)21-22-17(25)24-10-9-23-8-2-1-3-12(23)11-24/h4,6,12,19H,1-3,5,7-11H2,(H,22,25)/b21-14-
InChIKeyZRTPLFIBNXJYTD-STZFKDTASA-N
MW378.93 g/mol
LogP2.30
Rot. Bonds1

About N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide

N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide (PubChem CID 137033658) has the molecular formula C17H23ClN6S and a molecular weight of 378.93 g/mol. Its IUPAC name is N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
PubChem CID137033658
Molecular FormulaC17H23ClN6S
Molecular Weight378.93 g/mol
Exact Mass378.14
IUPAC NameN-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
SMILESS=C(N/N=C1/CCNc2c(Cl)ccnc21)N1CCN2CCCCC2C1
InChIInChI=1S/C17H23ClN6S/c18-13-4-6-20-16-14(5-7-19-15(13)16)21-22-17(25)24-10-9-23-8-2-1-3-12(23)11-24/h4,6,12,19H,1-3,5,7-11H2,(H,22,25)/b21-14-
InChIKeyZRTPLFIBNXJYTD-STZFKDTASA-N
XLogP2.30
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(3S,5R)-3,5-dimethyl-N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide;3-methyl-N-[(Z)-(8-methyl-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 172928428
4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
CID 137033746
4-cyclopropyl-N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 135253701
2-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929688
2-(4-chloro-8-fluoroquinolin-7-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305703
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chloropyridine-4-carboxylic acid
CID 107062809
4-acetyl-N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;4-cyclopropyl-N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;(3S,5R)-N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(2-hydroxyethyl)piperazine-1-carbothioamide;1-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-3-methylthiourea;N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 172938172
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide
CID 145255824
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
N-(5-chloro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 20920182
N-[[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-pyridinyl]methyl]ethanamine
CID 79925273

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide (CID 137033658) is N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide is S=C(N/N=C1/CCNc2c(Cl)ccnc21)N1CCN2CCCCC2C1.
What is the InChIKey of N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is ZRTPLFIBNXJYTD-STZFKDTASA-N. The full InChI is InChI=1S/C17H23ClN6S/c18-13-4-6-20-16-14(5-7-19-15(13)16)21-22-17(25)24-10-9-23-8-2-1-3-12(23)11-24/h4,6,12,19H,1-3,5,7-11H2,(H,22,25)/b21-14-.
What are the key properties of N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide?
N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 378.93 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(8-chloro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 137033658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).