4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide

C22H17N7O2S2 — CID 167628350

IUPAC4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide
SMILESCn1c2nc(Cc3csc(C(N)=O)n3)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21
InChIInChI=1S/C22H17N7O2S2/c1-28-17-15(18-20(28)27-16(33-18)5-13-10-32-21(26-13)19(23)30)8-25-29(22(17)31)9-12-4-2-3-11-6-24-7-14(11)12/h2-4,7-8,10H,5-6,9H2,1H3,(H2,23,30)
InChIKeyFAOAQSCIOHNCCH-UHFFFAOYSA-N
MW475.56 g/mol
LogP2.47
Rot. Bonds5

About 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide

4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide (PubChem CID 167628350) has the molecular formula C22H17N7O2S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide
PubChem CID167628350
Molecular FormulaC22H17N7O2S2
Molecular Weight475.56 g/mol
Exact Mass475.09
IUPAC Name4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide
SMILESCn1c2nc(Cc3csc(C(N)=O)n3)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21
InChIInChI=1S/C22H17N7O2S2/c1-28-17-15(18-20(28)27-16(33-18)5-13-10-32-21(26-13)19(23)30)8-25-29(22(17)31)9-12-4-2-3-11-6-24-7-14(11)12/h2-4,7-8,10H,5-6,9H2,1H3,(H2,23,30)
InChIKeyFAOAQSCIOHNCCH-UHFFFAOYSA-N
XLogP2.47
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167675821
4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167586379
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 170028654
10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167616135
4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158208
7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 170028345
10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 154589003
4-(aminomethyl)-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 150091094
10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 158553865
10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 166834070
3-[[10-(1H-indazol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methylamino]cyclopropane-1,2-dione
CID 163575847
10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174040887

Frequently Asked Questions

What is the IUPAC name of 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide (CID 167628350) is 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide is Cn1c2nc(Cc3csc(C(N)=O)n3)sc2c2cnn(Cc3cccc4c3C=NC4)c(=O)c21.
What is the InChIKey of 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide?
The InChIKey is FAOAQSCIOHNCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2S2/c1-28-17-15(18-20(28)27-16(33-18)5-13-10-32-21(26-13)19(23)30)8-25-29(22(17)31)9-12-4-2-3-11-6-24-7-14(11)12/h2-4,7-8,10H,5-6,9H2,1H3,(H2,23,30).
What are the key properties of 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide?
4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 167628350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).