5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid

C12H19N3O3S — CID 114128702

IUPAC5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCc1cnc(CNC(=O)NC(C)CCCC(=O)O)s1
InChIInChI=1S/C12H19N3O3S/c1-8(4-3-5-11(16)17)15-12(18)14-7-10-13-6-9(2)19-10/h6,8H,3-5,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyDROBXLJWXJKNBR-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.89
Rot. Bonds7

About 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid

5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid (PubChem CID 114128702) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid
PubChem CID114128702
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCc1cnc(CNC(=O)NC(C)CCCC(=O)O)s1
InChIInChI=1S/C12H19N3O3S/c1-8(4-3-5-11(16)17)15-12(18)14-7-10-13-6-9(2)19-10/h6,8H,3-5,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyDROBXLJWXJKNBR-UHFFFAOYSA-N
XLogP1.89
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanoic acid
CID 82848419
5-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanoic acid
CID 82848501
2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 114128695
1-(3,3-dimethylbutan-2-yl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 71868255
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 97008333
1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 111506869
3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 114128717
5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid
CID 82848999
1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]urea
CID 97219054
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid
CID 82848106
1-methoxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 130678537
(5-methyl-1,3-thiazol-2-yl)methylurea
CID 103708250

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid (CID 114128702) is 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid is Cc1cnc(CNC(=O)NC(C)CCCC(=O)O)s1.
What is the InChIKey of 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid?
The InChIKey is DROBXLJWXJKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(4-3-5-11(16)17)15-12(18)14-7-10-13-6-9(2)19-10/h6,8H,3-5,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid?
5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 114128702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).