(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C28H28N2OS — CID 126278187

IUPAC(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCSc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C28H28N2OS/c1-32-24-10-6-5-9-23(24)30-28(31)20-13-14-22-21(16-20)25-18-11-12-19(15-18)26(25)27(29-22)17-7-3-2-4-8-17/h2-10,13-14,16,18-19,25-27,29H,11-12,15H2,1H3,(H,30,31)/t18-,19-,25-,26+,27-/m0/s1
InChIKeyXTBWPDGQFUSPSC-ZYAQVELZSA-N
MW440.61 g/mol
LogP6.96
Rot. Bonds4

About (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126278187) has the molecular formula C28H28N2OS and a molecular weight of 440.61 g/mol. Its IUPAC name is (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID126278187
Molecular FormulaC28H28N2OS
Molecular Weight440.61 g/mol
Exact Mass440.19
IUPAC Name(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCSc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C28H28N2OS/c1-32-24-10-6-5-9-23(24)30-28(31)20-13-14-22-21(16-20)25-18-11-12-19(15-18)26(25)27(29-22)17-7-3-2-4-8-17/h2-10,13-14,16,18-19,25-27,29H,11-12,15H2,1H3,(H,30,31)/t18-,19-,25-,26+,27-/m0/s1
InChIKeyXTBWPDGQFUSPSC-ZYAQVELZSA-N
XLogP6.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide with MolForge

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Related Compounds

(1R,2S,10S,11R,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 1304411
(1S,2R,10R,11S,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124719454
(1S,2R,10S,11S,12S)-N-(2-bromophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126133914
10-phenyl-N-(2-phenylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 3852950
methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126120484
(1S,2R,10R,11R,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786220
(1S,2R,10S,11S,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 99727248
(1S,2R,10R,11S,12S)-N-(2,3-dichlorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126273311
(1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126185207
(1S,2R,10S,11R,12S)-N-(4-acetamidophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126178460
(1S,2R,10S,11S,12S)-N-(2,6-difluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126262339
(1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126185016

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The IUPAC name of (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126278187) is (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.
What is the SMILES notation for (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The canonical SMILES for (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is CSc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is XTBWPDGQFUSPSC-ZYAQVELZSA-N. The full InChI is InChI=1S/C28H28N2OS/c1-32-24-10-6-5-9-23(24)30-28(31)20-13-14-22-21(16-20)25-18-11-12-19(15-18)26(25)27(29-22)17-7-3-2-4-8-17/h2-10,13-14,16,18-19,25-27,29H,11-12,15H2,1H3,(H,30,31)/t18-,19-,25-,26+,27-/m0/s1.
What are the key properties of (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 440.61 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126278187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).