methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

C22H22N4O4S — CID 75466097

IUPACmethyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCC3)sc1Cc1ccccc1
InChIInChI=1S/C22H22N4O4S/c1-30-21(29)20-17(11-14-7-3-2-4-8-14)31-22(24-20)23-18(27)13-26-19(28)12-15-9-5-6-10-16(15)25-26/h2-4,7-8,12H,5-6,9-11,13H2,1H3,(H,23,24,27)
InChIKeyMBUSNLBXWUISDJ-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.59
Rot. Bonds6

About methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 75466097) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID75466097
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Namemethyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCC3)sc1Cc1ccccc1
InChIInChI=1S/C22H22N4O4S/c1-30-21(29)20-17(11-14-7-3-2-4-8-14)31-22(24-20)23-18(27)13-26-19(28)12-15-9-5-6-10-16(15)25-26/h2-4,7-8,12H,5-6,9-11,13H2,1H3,(H,23,24,27)
InChIKeyMBUSNLBXWUISDJ-UHFFFAOYSA-N
XLogP2.59
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (CID 75466097) is methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCC3)sc1Cc1ccccc1.
What is the InChIKey of methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is MBUSNLBXWUISDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-30-21(29)20-17(11-14-7-3-2-4-8-14)31-22(24-20)23-18(27)13-26-19(28)12-15-9-5-6-10-16(15)25-26/h2-4,7-8,12H,5-6,9-11,13H2,1H3,(H,23,24,27).
What are the key properties of methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75466097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).