N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C26H31F2N5O4S — CID 176625023

IUPACN-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCOc1cc2ncc3c(n2n1)CCCN3c1ccc([C@H](N(C)C(=O)C2CCS(=O)(=O)CC2)C(C)(F)F)cc1
InChIInChI=1S/C26H31F2N5O4S/c1-26(27,28)24(31(2)25(34)18-10-13-38(35,36)14-11-18)17-6-8-19(9-7-17)32-12-4-5-20-21(32)16-29-22-15-23(37-3)30-33(20)22/h6-9,15-16,18,24H,4-5,10-14H2,1-3H3/t24-/m0/s1
InChIKeyODTZYWUNTMUHQP-DEOSSOPVSA-N
MW547.63 g/mol
LogP3.80
Rot. Bonds6

About N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide

N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 176625023) has the molecular formula C26H31F2N5O4S and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide
PubChem CID176625023
Molecular FormulaC26H31F2N5O4S
Molecular Weight547.63 g/mol
Exact Mass547.21
IUPAC NameN-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCOc1cc2ncc3c(n2n1)CCCN3c1ccc([C@H](N(C)C(=O)C2CCS(=O)(=O)CC2)C(C)(F)F)cc1
InChIInChI=1S/C26H31F2N5O4S/c1-26(27,28)24(31(2)25(34)18-10-13-38(35,36)14-11-18)17-6-8-19(9-7-17)32-12-4-5-20-21(32)16-29-22-15-23(37-3)30-33(20)22/h6-9,15-16,18,24H,4-5,10-14H2,1-3H3/t24-/m0/s1
InChIKeyODTZYWUNTMUHQP-DEOSSOPVSA-N
XLogP3.80
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide
CID 175681984
tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176625250
N-[(1S)-1-[4-(4-chloro-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-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
CID 175681821
(3S)-N-[(1S)-1-[4-(4-chloro-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-(2-methoxyacetyl)-N-methylpyrrolidine-3-carboxamide
CID 175681809
(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide
CID 175681877
3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 175748086
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
N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[(3R,5R)-11-fluoro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]ethyl]thiane-4-carboxamide
CID 176945561
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
CID 167302642
(3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one
CID 176625455
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[3-fluoro-4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]thiane-4-carboxamide
CID 176945424
N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide
CID 176625238

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 176625023) is N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide is COc1cc2ncc3c(n2n1)CCCN3c1ccc([C@H](N(C)C(=O)C2CCS(=O)(=O)CC2)C(C)(F)F)cc1.
What is the InChIKey of N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The InChIKey is ODTZYWUNTMUHQP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31F2N5O4S/c1-26(27,28)24(31(2)25(34)18-10-13-38(35,36)14-11-18)17-6-8-19(9-7-17)32-12-4-5-20-21(32)16-29-22-15-23(37-3)30-33(20)22/h6-9,15-16,18,24H,4-5,10-14H2,1-3H3/t24-/m0/s1.
What are the key properties of N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 176625023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).