2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

C14H20N2O3S2 — CID 43110631

IUPAC2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCC(=O)NC2CCCCC2)sc1CC(=O)O
InChIInChI=1S/C14H20N2O3S2/c1-9-11(7-13(18)19)21-14(15-9)20-8-12(17)16-10-5-3-2-4-6-10/h10H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVKOKKEZPDHJFIU-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.62
Rot. Bonds6

About 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 43110631) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID43110631
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCC(=O)NC2CCCCC2)sc1CC(=O)O
InChIInChI=1S/C14H20N2O3S2/c1-9-11(7-13(18)19)21-14(15-9)20-8-12(17)16-10-5-3-2-4-6-10/h10H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVKOKKEZPDHJFIU-UHFFFAOYSA-N
XLogP2.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(cyclopentylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82155063
2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43352602
2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43169938
2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 103156219
(2S)-2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide
CID 51928928
N-cyclohexyl-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 16833772
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclooctylacetamide
CID 55375715
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
N-cyclopropyl-2-[[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2513599
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
N-cyclohexyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46826483

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 43110631) is 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCC(=O)NC2CCCCC2)sc1CC(=O)O.
What is the InChIKey of 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VKOKKEZPDHJFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-9-11(7-13(18)19)21-14(15-9)20-8-12(17)16-10-5-3-2-4-6-10/h10H,2-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 328.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 43110631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).