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

C13H18N2O3S — CID 125119577

IUPACtrans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1csc(CCCCNC(=O)[C@@H]2C[C@H]2C(=O)O)n1
InChIInChI=1S/C13H18N2O3S/c1-8-7-19-11(15-8)4-2-3-5-14-12(16)9-6-10(9)13(17)18/h7,9-10H,2-6H2,1H3,(H,14,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyCGBHNUGWINWALS-NXEZZACHSA-N
MW282.36 g/mol
LogP1.61
Rot. Bonds7

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

trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125119577) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125119577
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Nametrans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1csc(CCCCNC(=O)[C@@H]2C[C@H]2C(=O)O)n1
InChIInChI=1S/C13H18N2O3S/c1-8-7-19-11(15-8)4-2-3-5-14-12(16)9-6-10(9)13(17)18/h7,9-10H,2-6H2,1H3,(H,14,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyCGBHNUGWINWALS-NXEZZACHSA-N
XLogP1.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975907
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CID 114390988
(2S,4S)-2-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-4-carboxamide;hydrochloride
CID 120635411
4-hydroxy-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]pyrrolidine-2-carboxamide
CID 119875317
2-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185022
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103790265
N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-3-carboxamide;dihydrochloride
CID 119875284
(3S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]oxolane-3-carboxamide
CID 124527551
6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 54913406
trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97323969
1-(3-methylsulfanylcyclopentyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]urea
CID 71990317
2-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119186173

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125119577) is trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1csc(CCCCNC(=O)[C@@H]2C[C@H]2C(=O)O)n1.
What is the InChIKey of trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CGBHNUGWINWALS-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-7-19-11(15-8)4-2-3-5-14-12(16)9-6-10(9)13(17)18/h7,9-10H,2-6H2,1H3,(H,14,16)(H,17,18)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125119577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).