N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide

C26H30ClF3N6O2S — CID 175681827

IUPACN-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
SMILES[H]N=S1(=O)CCC(C(=O)N(C)[C@@H](c2ccc(N3CCC(C)(C)c4c3cnc3cc(Cl)nn43)cc2)C(F)(F)F)CC1
InChIInChI=1S/C26H30ClF3N6O2S/c1-25(2)10-11-35(19-15-32-21-14-20(27)33-36(21)23(19)25)18-6-4-16(5-7-18)22(26(28,29)30)34(3)24(37)17-8-12-39(31,38)13-9-17/h4-7,14-15,17,22,31H,8-13H2,1-3H3/t17?,22-,39?/m0/s1
InChIKeyWCWSBNBUIPPHOA-OTXGIOJNSA-N
MW583.08 g/mol
LogP5.72
Rot. Bonds4

About N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide

N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide (PubChem CID 175681827) has the molecular formula C26H30ClF3N6O2S and a molecular weight of 583.08 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
PubChem CID175681827
Molecular FormulaC26H30ClF3N6O2S
Molecular Weight583.08 g/mol
Exact Mass582.18
IUPAC NameN-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
SMILES[H]N=S1(=O)CCC(C(=O)N(C)[C@@H](c2ccc(N3CCC(C)(C)c4c3cnc3cc(Cl)nn43)cc2)C(F)(F)F)CC1
InChIInChI=1S/C26H30ClF3N6O2S/c1-25(2)10-11-35(19-15-32-21-14-20(27)33-36(21)23(19)25)18-6-4-16(5-7-18)22(26(28,29)30)34(3)24(37)17-8-12-39(31,38)13-9-17/h4-7,14-15,17,22,31H,8-13H2,1-3H3/t17?,22-,39?/m0/s1
InChIKeyWCWSBNBUIPPHOA-OTXGIOJNSA-N
XLogP5.72
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.08
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide (CID 175681827) is N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide is [H]N=S1(=O)CCC(C(=O)N(C)[C@@H](c2ccc(N3CCC(C)(C)c4c3cnc3cc(Cl)nn43)cc2)C(F)(F)F)CC1.
What is the InChIKey of N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide?
The InChIKey is WCWSBNBUIPPHOA-OTXGIOJNSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2S/c1-25(2)10-11-35(19-15-32-21-14-20(27)33-36(21)23(19)25)18-6-4-16(5-7-18)22(26(28,29)30)34(3)24(37)17-8-12-39(31,38)13-9-17/h4-7,14-15,17,22,31H,8-13H2,1-3H3/t17?,22-,39?/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide?
N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide has a molecular weight of 583.08 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide is sourced from PubChem (CID 175681827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).