N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide

C22H26N6O2S — CID 140759716

IUPACN-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CN(C)Cc2nc3sc(N4CCCC4C(=O)NCc4ccccc4)nc3c(=O)n21
InChIInChI=1S/C22H26N6O2S/c1-14-12-26(2)13-17-24-20-18(21(30)28(14)17)25-22(31-20)27-10-6-9-16(27)19(29)23-11-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,23,29)/t14-,16?/m0/s1
InChIKeyWZGCZNFDGXOSMZ-LBAUFKAWSA-N
MW438.56 g/mol
LogP2.14
Rot. Bonds4

About N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide

N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide (PubChem CID 140759716) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide
PubChem CID140759716
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CN(C)Cc2nc3sc(N4CCCC4C(=O)NCc4ccccc4)nc3c(=O)n21
InChIInChI=1S/C22H26N6O2S/c1-14-12-26(2)13-17-24-20-18(21(30)28(14)17)25-22(31-20)27-10-6-9-16(27)19(29)23-11-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,23,29)/t14-,16?/m0/s1
InChIKeyWZGCZNFDGXOSMZ-LBAUFKAWSA-N
XLogP2.14
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide (CID 140759716) is N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide is C[C@H]1CN(C)Cc2nc3sc(N4CCCC4C(=O)NCc4ccccc4)nc3c(=O)n21.
What is the InChIKey of N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is WZGCZNFDGXOSMZ-LBAUFKAWSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-14-12-26(2)13-17-24-20-18(21(30)28(14)17)25-22(31-20)27-10-6-9-16(27)19(29)23-11-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,23,29)/t14-,16?/m0/s1.
What are the key properties of N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide?
N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 438.56 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140759716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).