N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide

C23H18N8OS — CID 69315821

IUPACN-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2n[nH]nc2c1)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C23H18N8OS/c1-12(26-21(32)14-6-7-16-17(9-14)29-30-28-16)13-4-3-5-15(8-13)22-27-19-20-18(25-11-31(20)2)10-24-23(19)33-22/h3-12H,1-2H3,(H,26,32)(H,28,29,30)/t12-/m0/s1
InChIKeyMYHIENRCNMOASP-LBPRGKRZSA-N
MW454.52 g/mol
LogP4.01
Rot. Bonds4

About N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide

N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 69315821) has the molecular formula C23H18N8OS and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID69315821
Molecular FormulaC23H18N8OS
Molecular Weight454.52 g/mol
Exact Mass454.13
IUPAC NameN-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2n[nH]nc2c1)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C23H18N8OS/c1-12(26-21(32)14-6-7-16-17(9-14)29-30-28-16)13-4-3-5-15(8-13)22-27-19-20-18(25-11-31(20)2)10-24-23(19)33-22/h3-12H,1-2H3,(H,26,32)(H,28,29,30)/t12-/m0/s1
InChIKeyMYHIENRCNMOASP-LBPRGKRZSA-N
XLogP4.01
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide (CID 69315821) is N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide is C[C@H](NC(=O)c1ccc2n[nH]nc2c1)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1.
What is the InChIKey of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is MYHIENRCNMOASP-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H18N8OS/c1-12(26-21(32)14-6-7-16-17(9-14)29-30-28-16)13-4-3-5-15(8-13)22-27-19-20-18(25-11-31(20)2)10-24-23(19)33-22/h3-12H,1-2H3,(H,26,32)(H,28,29,30)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide?
N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 69315821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).