(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

C23H31N3S — CID 92980805

IUPAC(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C23H31N3S/c1-16-7-2-3-9-20(16)24-23(27)26-12-6-8-17-13-18-14-19(22(17)26)15-25-11-5-4-10-21(18)25/h2-3,7,9,13,18-19,21-22H,4-6,8,10-12,14-15H2,1H3,(H,24,27)/t18-,19+,21+,22+/m0/s1
InChIKeyVRLCIZMQEFOIJA-YVNJGZBMSA-N
MW381.59 g/mol
LogP4.59
Rot. Bonds1

About (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (PubChem CID 92980805) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.

Molecular Properties

Compound Name(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
PubChem CID92980805
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC Name(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C23H31N3S/c1-16-7-2-3-9-20(16)24-23(27)26-12-6-8-17-13-18-14-19(22(17)26)15-25-11-5-4-10-21(18)25/h2-3,7,9,13,18-19,21-22H,4-6,8,10-12,14-15H2,1H3,(H,24,27)/t18-,19+,21+,22+/m0/s1
InChIKeyVRLCIZMQEFOIJA-YVNJGZBMSA-N
XLogP4.59
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 54.59
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

(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153864
(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
(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-(4-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153639
(1R,2S,9R,10R)-N-cyclopropyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 99981159
(2S,10R)-N-(3-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153920
(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-(3-chloro-4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92970698
(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
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
methyl 4-[[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]benzoate
CID 98894235
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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The IUPAC name of (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide (CID 92980805) is (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide.
What is the SMILES notation for (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The canonical SMILES for (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is Cc1ccccc1NC(=S)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
The InChIKey is VRLCIZMQEFOIJA-YVNJGZBMSA-N. The full InChI is InChI=1S/C23H31N3S/c1-16-7-2-3-9-20(16)24-23(27)26-12-6-8-17-13-18-14-19(22(17)26)15-25-11-5-4-10-21(18)25/h2-3,7,9,13,18-19,21-22H,4-6,8,10-12,14-15H2,1H3,(H,24,27)/t18-,19+,21+,22+/m0/s1.
What are the key properties of (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide?
(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide has a molecular weight of 381.59 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide is sourced from PubChem (CID 92980805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).