3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C22H22N6O5S — CID 18322778

IUPAC3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCNC(=O)Nc1nc(C)c(C(=O)Nc2cccc(C(=O)NC(CC(=O)O)c3cccnc3)c2)s1
InChIInChI=1S/C22H22N6O5S/c1-12-18(34-22(25-12)28-21(33)23-2)20(32)26-15-7-3-5-13(9-15)19(31)27-16(10-17(29)30)14-6-4-8-24-11-14/h3-9,11,16H,10H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)(H2,23,25,28,33)
InChIKeyICBMPFRCOMEPKL-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.80
Rot. Bonds8

About 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 18322778) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID18322778
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Name3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCNC(=O)Nc1nc(C)c(C(=O)Nc2cccc(C(=O)NC(CC(=O)O)c3cccnc3)c2)s1
InChIInChI=1S/C22H22N6O5S/c1-12-18(34-22(25-12)28-21(33)23-2)20(32)26-15-7-3-5-13(9-15)19(31)27-16(10-17(29)30)14-6-4-8-24-11-14/h3-9,11,16H,10H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)(H2,23,25,28,33)
InChIKeyICBMPFRCOMEPKL-UHFFFAOYSA-N
XLogP2.80
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 18322778) is 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is CNC(=O)Nc1nc(C)c(C(=O)Nc2cccc(C(=O)NC(CC(=O)O)c3cccnc3)c2)s1.
What is the InChIKey of 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is ICBMPFRCOMEPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-12-18(34-22(25-12)28-21(33)23-2)20(32)26-15-7-3-5-13(9-15)19(31)27-16(10-17(29)30)14-6-4-8-24-11-14/h3-9,11,16H,10H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)(H2,23,25,28,33).
What are the key properties of 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 482.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-methyl-2-(methylcarbamoylamino)-1,3-thiazole-5-carbonyl]amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 18322778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).