(2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

C22H28ClN3S — CID 171153639

IUPAC(2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C22H28ClN3S/c23-18-6-8-19(9-7-18)24-22(27)26-11-3-4-15-12-16-13-17(21(15)26)14-25-10-2-1-5-20(16)25/h6-9,12,16-17,20-21H,1-5,10-11,13-14H2,(H,24,27)/t16?,17?,20-,21-/m1/s1
InChIKeyLJMIHNWGPQSCOB-XRUXWCASSA-N
MW402.01 g/mol
LogP4.93
Rot. Bonds1

About (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

(2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (PubChem CID 171153639) has the molecular formula C22H28ClN3S and a molecular weight of 402.01 g/mol. Its IUPAC name is (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.

Molecular Properties

Compound Name(2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
PubChem CID171153639
Molecular FormulaC22H28ClN3S
Molecular Weight402.01 g/mol
Exact Mass401.17
IUPAC Name(2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C22H28ClN3S/c23-18-6-8-19(9-7-18)24-22(27)26-11-3-4-15-12-16-13-17(21(15)26)14-25-10-2-1-5-20(16)25/h6-9,12,16-17,20-21H,1-5,10-11,13-14H2,(H,24,27)/t16?,17?,20-,21-/m1/s1
InChIKeyLJMIHNWGPQSCOB-XRUXWCASSA-N
XLogP4.93
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.01
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The IUPAC name of (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (CID 171153639) is (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.
What is the SMILES notation for (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The canonical SMILES for (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The InChIKey is LJMIHNWGPQSCOB-XRUXWCASSA-N. The full InChI is InChI=1S/C22H28ClN3S/c23-18-6-8-19(9-7-18)24-22(27)26-11-3-4-15-12-16-13-17(21(15)26)14-25-10-2-1-5-20(16)25/h6-9,12,16-17,20-21H,1-5,10-11,13-14H2,(H,24,27)/t16?,17?,20-,21-/m1/s1.
What are the key properties of (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
(2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide has a molecular weight of 402.01 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-N-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is sourced from PubChem (CID 171153639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).