1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid

C12H17N3O3S — CID 106038526

IUPAC1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc(CCNC(=O)NCC2(C(=O)O)CC2)cs1
InChIInChI=1S/C12H17N3O3S/c1-8-15-9(6-19-8)2-5-13-11(18)14-7-12(3-4-12)10(16)17/h6H,2-5,7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyNPXLLUDGKWVKBR-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.16
Rot. Bonds6

About 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 106038526) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID106038526
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc(CCNC(=O)NCC2(C(=O)O)CC2)cs1
InChIInChI=1S/C12H17N3O3S/c1-8-15-9(6-19-8)2-5-13-11(18)14-7-12(3-4-12)10(16)17/h6H,2-5,7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyNPXLLUDGKWVKBR-UHFFFAOYSA-N
XLogP1.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436821
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]ethoxy]acetic acid
CID 114139537
3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038535
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]acetamide
CID 106041035
(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 103994731
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea
CID 95131912
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 71909940
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106041455
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103790265
4-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038221
2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106035468

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 106038526) is 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid is Cc1nc(CCNC(=O)NCC2(C(=O)O)CC2)cs1.
What is the InChIKey of 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is NPXLLUDGKWVKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8-15-9(6-19-8)2-5-13-11(18)14-7-12(3-4-12)10(16)17/h6H,2-5,7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106038526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).