sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate

C13H17N2NaO3S — CID 167888255

IUPACsodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate
SMILESCC1C(C)[C@H](C(=O)NCCc2nccs2)[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C13H18N2O3S.Na/c1-7-8(2)11(13(17)18)10(7)12(16)15-4-3-9-14-5-6-19-9;/h5-8,10-11H,3-4H2,1-2H3,(H,15,16)(H,17,18);/q;+1/p-1/t7?,8?,10-,11+;/m0./s1
InChIKeyLISAZGCDBMQNBV-OWTLVSOHSA-M
MW304.35 g/mol
LogP-2.93
Rot. Bonds5

About sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate

sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate (PubChem CID 167888255) has the molecular formula C13H17N2NaO3S and a molecular weight of 304.35 g/mol. Its IUPAC name is sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namesodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate
PubChem CID167888255
Molecular FormulaC13H17N2NaO3S
Molecular Weight304.35 g/mol
Exact Mass304.09
IUPAC Namesodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate
SMILESCC1C(C)[C@H](C(=O)NCCc2nccs2)[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C13H18N2O3S.Na/c1-7-8(2)11(13(17)18)10(7)12(16)15-4-3-9-14-5-6-19-9;/h5-8,10-11H,3-4H2,1-2H3,(H,15,16)(H,17,18);/q;+1/p-1/t7?,8?,10-,11+;/m0./s1
InChIKeyLISAZGCDBMQNBV-OWTLVSOHSA-M
XLogP-2.93
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-2.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

cis-(1S,3R)-3-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092307
2-amino-N-[2-(1,3-thiazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 64825025
2-methyl-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 62407842
3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-2-carboxamide
CID 107068174
4-amino-N-[2-(1,3-thiazol-2-yl)ethyl]oxolane-3-carboxamide
CID 66237908
2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid
CID 82820922
(2S)-2-amino-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 63239799
4-methoxy-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 55176000
5-oxo-1-propan-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 49355941
2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64816372
2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64816179
2-methyl-3-(methylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119860322

Frequently Asked Questions

What is the IUPAC name of sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate (CID 167888255) is sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate is CC1C(C)[C@H](C(=O)NCCc2nccs2)[C@@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate?
The InChIKey is LISAZGCDBMQNBV-OWTLVSOHSA-M. The full InChI is InChI=1S/C13H18N2O3S.Na/c1-7-8(2)11(13(17)18)10(7)12(16)15-4-3-9-14-5-6-19-9;/h5-8,10-11H,3-4H2,1-2H3,(H,15,16)(H,17,18);/q;+1/p-1/t7?,8?,10-,11+;/m0./s1.
What are the key properties of sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate?
sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate has a molecular weight of 304.35 g/mol, XLogP of -2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cis-(1R,4S)-2,3-dimethyl-4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 167888255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).