10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile

C22H25N3S — CID 10021638

IUPAC10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
SMILESCCCCCSc1c2c(c(C#N)c3nc4ccccc4n13)CCCCC2
InChIInChI=1S/C22H25N3S/c1-2-3-9-14-26-22-17-11-6-4-5-10-16(17)18(15-23)21-24-19-12-7-8-13-20(19)25(21)22/h7-8,12-13H,2-6,9-11,14H2,1H3
InChIKeyPUUZMDPFNMISOX-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.91
Rot. Bonds5

About 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile

10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile (PubChem CID 10021638) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile.

Molecular Properties

Compound Name10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
PubChem CID10021638
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
SMILESCCCCCSc1c2c(c(C#N)c3nc4ccccc4n13)CCCCC2
InChIInChI=1S/C22H25N3S/c1-2-3-9-14-26-22-17-11-6-4-5-10-16(17)18(15-23)21-24-19-12-7-8-13-20(19)25(21)22/h7-8,12-13H,2-6,9-11,14H2,1H3
InChIKeyPUUZMDPFNMISOX-UHFFFAOYSA-N
XLogP5.91
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
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10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
CID 71274897
16-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 2815932
16-[3-(diethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
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16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 2999428
16-(2-piperidin-1-ylethylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1184866
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274939
16-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 743363
1-[2-(4-butylphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7225004
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274987

Frequently Asked Questions

What is the IUPAC name of 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile?
The IUPAC name of 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile (CID 10021638) is 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile.
What is the SMILES notation for 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile?
The canonical SMILES for 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile is CCCCCSc1c2c(c(C#N)c3nc4ccccc4n13)CCCCC2.
What is the InChIKey of 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile?
The InChIKey is PUUZMDPFNMISOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c1-2-3-9-14-26-22-17-11-6-4-5-10-16(17)18(15-23)21-24-19-12-7-8-13-20(19)25(21)22/h7-8,12-13H,2-6,9-11,14H2,1H3.
What are the key properties of 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile?
10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile has a molecular weight of 363.53 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile is sourced from PubChem (CID 10021638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).