4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid

C15H17N3O4S — CID 122014806

IUPAC4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid
SMILESCOCc1nc(CNC(=O)NCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C15H17N3O4S/c1-22-8-13-18-12(9-23-13)7-17-15(21)16-6-10-2-4-11(5-3-10)14(19)20/h2-5,9H,6-8H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyRRJNTOXLHIAWPO-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.99
Rot. Bonds7

About 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid

4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122014806) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122014806
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid
SMILESCOCc1nc(CNC(=O)NCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C15H17N3O4S/c1-22-8-13-18-12(9-23-13)7-17-15(21)16-6-10-2-4-11(5-3-10)14(19)20/h2-5,9H,6-8H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyRRJNTOXLHIAWPO-UHFFFAOYSA-N
XLogP1.99
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
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4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
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4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid
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4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
4-chloro-N-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]ethyl]benzamide
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CID 119125481
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
[1-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylamino]methyl]cyclopropyl]methanol
CID 115671392
2-(3,4-dihydro-2H-chromen-6-yl)-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid (CID 122014806) is 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid is COCc1nc(CNC(=O)NCc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is RRJNTOXLHIAWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-22-8-13-18-12(9-23-13)7-17-15(21)16-6-10-2-4-11(5-3-10)14(19)20/h2-5,9H,6-8H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 335.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122014806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).