N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

C20H22N6O2S — CID 131670462

IUPACN-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc3n2CC2CN(Cc4nccs4)CC2C3)cc1
InChIInChI=1S/C20H22N6O2S/c1-28-16-4-2-15(3-5-16)22-20(27)19-24-23-17-8-13-9-25(10-14(13)11-26(17)19)12-18-21-6-7-29-18/h2-7,13-14H,8-12H2,1H3,(H,22,27)
InChIKeyBPNFUMXSYZETSI-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.30
Rot. Bonds5

About N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131670462) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
PubChem CID131670462
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc3n2CC2CN(Cc4nccs4)CC2C3)cc1
InChIInChI=1S/C20H22N6O2S/c1-28-16-4-2-15(3-5-16)22-20(27)19-24-23-17-8-13-9-25(10-14(13)11-26(17)19)12-18-21-6-7-29-18/h2-7,13-14H,8-12H2,1H3,(H,22,27)
InChIKeyBPNFUMXSYZETSI-UHFFFAOYSA-N
XLogP2.30
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide with MolForge

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Related Compounds

12-N-(4-methoxyphenyl)-5-N,5-N-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-5,12-dicarboxamide
CID 131673096
5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673091
N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155844554
5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670429
5-[(3-methylthiophen-2-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131672989
(3S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
CID 25482833
1-[2-(4-methoxyphenyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 110109735
5-[(4-chlorophenyl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155848016
N-(4-methoxyphenyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 45000900
N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86972198
N-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 171695021
tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 55842814

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (CID 131670462) is N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is COc1ccc(NC(=O)c2nnc3n2CC2CN(Cc4nccs4)CC2C3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The InChIKey is BPNFUMXSYZETSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-28-16-4-2-15(3-5-16)22-20(27)19-24-23-17-8-13-9-25(10-14(13)11-26(17)19)12-18-21-6-7-29-18/h2-7,13-14H,8-12H2,1H3,(H,22,27).
What are the key properties of N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131670462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).