(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide

C21H23N3OS — CID 87834010

IUPAC(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide
SMILESCc1nc2c3c(c(C(=S)N(C)C)cn2c1C)CC[C@@H](c1ccccc1)O3
InChIInChI=1S/C21H23N3OS/c1-13-14(2)24-12-17(21(26)23(3)4)16-10-11-18(15-8-6-5-7-9-15)25-19(16)20(24)22-13/h5-9,12,18H,10-11H2,1-4H3/t18-/m0/s1
InChIKeyXPXSIXBHPJCEPV-SFHVURJKSA-N
MW365.50 g/mol
LogP4.25
Rot. Bonds2

About (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide

(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide (PubChem CID 87834010) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide.

Molecular Properties

Compound Name(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide
PubChem CID87834010
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide
SMILESCc1nc2c3c(c(C(=S)N(C)C)cn2c1C)CC[C@@H](c1ccccc1)O3
InChIInChI=1S/C21H23N3OS/c1-13-14(2)24-12-17(21(26)23(3)4)16-10-11-18(15-8-6-5-7-9-15)25-19(16)20(24)22-13/h5-9,12,18H,10-11H2,1-4H3/t18-/m0/s1
InChIKeyXPXSIXBHPJCEPV-SFHVURJKSA-N
XLogP4.25
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide with MolForge

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Related Compounds

5-ethenyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23731080
(12R)-5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23729609
(12R)-5-ethyl-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23729611
5-(hydroxymethyl)-N,N,4-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 23730962
N,N,2,3-tetramethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-6-carboxamide
CID 11484848
7-ethyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxylic acid
CID 69437247
N,2,3-trimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-6-carboxamide
CID 11359568
N,N,2-trimethyl-8-phenyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135096
2-cyclopropyl-N,N,3-trimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135071
2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carbothioic S-acid
CID 87846358
[(9R)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinolin-6-yl]methanol
CID 129382643
[(9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[2,1-a]isoquinolin-6-yl]methanol
CID 129382644

Frequently Asked Questions

What is the IUPAC name of (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide?
The IUPAC name of (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide (CID 87834010) is (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide.
What is the SMILES notation for (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide?
The canonical SMILES for (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide is Cc1nc2c3c(c(C(=S)N(C)C)cn2c1C)CC[C@@H](c1ccccc1)O3.
What is the InChIKey of (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide?
The InChIKey is XPXSIXBHPJCEPV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-13-14(2)24-12-17(21(26)23(3)4)16-10-11-18(15-8-6-5-7-9-15)25-19(16)20(24)22-13/h5-9,12,18H,10-11H2,1-4H3/t18-/m0/s1.
What are the key properties of (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide?
(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide has a molecular weight of 365.50 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbothioamide is sourced from PubChem (CID 87834010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).