(5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide

C27H31N3S — CID 1112376

IUPAC(5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31
InChIInChI=1S/C27H31N3S/c31-27(28-21-10-5-2-6-11-21)30-17-16-29-24-15-14-20(19-8-3-1-4-9-19)18-23(24)22-12-7-13-25(30)26(22)29/h2,5-6,10-11,14-15,18-19,25H,1,3-4,7-9,12-13,16-17H2,(H,28,31)/t25-/m0/s1
InChIKeyBOPWUPRJDPCGLA-VWLOTQADSA-N
MW429.63 g/mol
LogP6.78
Rot. Bonds2

About (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide

(5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide (PubChem CID 1112376) has the molecular formula C27H31N3S and a molecular weight of 429.63 g/mol. Its IUPAC name is (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide.

Molecular Properties

Compound Name(5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
PubChem CID1112376
Molecular FormulaC27H31N3S
Molecular Weight429.63 g/mol
Exact Mass429.22
IUPAC Name(5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31
InChIInChI=1S/C27H31N3S/c31-27(28-21-10-5-2-6-11-21)30-17-16-29-24-15-14-20(19-8-3-1-4-9-19)18-23(24)22-12-7-13-25(30)26(22)29/h2,5-6,10-11,14-15,18-19,25H,1,3-4,7-9,12-13,16-17H2,(H,28,31)/t25-/m0/s1
InChIKeyBOPWUPRJDPCGLA-VWLOTQADSA-N
XLogP6.78
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide?
The IUPAC name of (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide (CID 1112376) is (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide.
What is the SMILES notation for (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide?
The canonical SMILES for (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide is S=C(Nc1ccccc1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31.
What is the InChIKey of (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide?
The InChIKey is BOPWUPRJDPCGLA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N3S/c31-27(28-21-10-5-2-6-11-21)30-17-16-29-24-15-14-20(19-8-3-1-4-9-19)18-23(24)22-12-7-13-25(30)26(22)29/h2,5-6,10-11,14-15,18-19,25H,1,3-4,7-9,12-13,16-17H2,(H,28,31)/t25-/m0/s1.
What are the key properties of (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide?
(5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide has a molecular weight of 429.63 g/mol, XLogP of 6.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide is sourced from PubChem (CID 1112376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).