(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

C26H31N3S — CID 171153864

IUPAC(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESS=C(Nc1cccc2ccccc12)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C26H31N3S/c30-26(27-23-11-5-8-18-7-1-2-10-22(18)23)29-14-6-9-19-15-20-16-21(25(19)29)17-28-13-4-3-12-24(20)28/h1-2,5,7-8,10-11,15,20-21,24-25H,3-4,6,9,12-14,16-17H2,(H,27,30)/t20?,21?,24-,25-/m1/s1
InChIKeyJYFNVKBMCUQIFK-IVTPUCCMSA-N
MW417.62 g/mol
LogP5.43
Rot. Bonds1

About (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (PubChem CID 171153864) has the molecular formula C26H31N3S and a molecular weight of 417.62 g/mol. Its IUPAC name is (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.

Molecular Properties

Compound Name(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
PubChem CID171153864
Molecular FormulaC26H31N3S
Molecular Weight417.62 g/mol
Exact Mass417.22
IUPAC Name(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESS=C(Nc1cccc2ccccc12)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C26H31N3S/c30-26(27-23-11-5-8-18-7-1-2-10-22(18)23)29-14-6-9-19-15-20-16-21(25(19)29)17-28-13-4-3-12-24(20)28/h1-2,5,7-8,10-11,15,20-21,24-25H,3-4,6,9,12-14,16-17H2,(H,27,30)/t20?,21?,24-,25-/m1/s1
InChIKeyJYFNVKBMCUQIFK-IVTPUCCMSA-N
XLogP5.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.43
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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Related Compounds

(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 92968900
(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92980805
(1R,2S,9R,10R)-N-(4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92968904
(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171157063
(1R,2S,9R,10R)-N-cyclopropyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 99981159
(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 5303159
(1S,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 135639483
(1R,2S,9R,10R)-N-(3-chloro-4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92970698
N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 126418059
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 171152685
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 124939065
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The IUPAC name of (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (CID 171153864) is (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.
What is the SMILES notation for (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The canonical SMILES for (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is S=C(Nc1cccc2ccccc12)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The InChIKey is JYFNVKBMCUQIFK-IVTPUCCMSA-N. The full InChI is InChI=1S/C26H31N3S/c30-26(27-23-11-5-8-18-7-1-2-10-22(18)23)29-14-6-9-19-15-20-16-21(25(19)29)17-28-13-4-3-12-24(20)28/h1-2,5,7-8,10-11,15,20-21,24-25H,3-4,6,9,12-14,16-17H2,(H,27,30)/t20?,21?,24-,25-/m1/s1.
What are the key properties of (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide has a molecular weight of 417.62 g/mol, XLogP of 5.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is sourced from PubChem (CID 171153864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).