2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C18H27N3O3S2 — CID 77287760

IUPAC2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCCCC1NCC1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C18H27N3O3S2/c1-12-4-2-3-5-14(12)19-10-13-6-7-16(22)21(13)8-9-25-18-20-15(11-26-18)17(23)24/h11-14,19H,2-10H2,1H3,(H,23,24)
InChIKeyDQTUDZAFCPFHLV-UHFFFAOYSA-N
MW397.57 g/mol
LogP3.09
Rot. Bonds8

About 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287760) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77287760
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Name2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCCCC1NCC1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C18H27N3O3S2/c1-12-4-2-3-5-14(12)19-10-13-6-7-16(22)21(13)8-9-25-18-20-15(11-26-18)17(23)24/h11-14,19H,2-10H2,1H3,(H,23,24)
InChIKeyDQTUDZAFCPFHLV-UHFFFAOYSA-N
XLogP3.09
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413255
2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412532
2-[2-[(5R)-2-oxo-5-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412192
2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413206
2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287163
2-[2-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412410
2-[2-[2-[(3,5-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287605
2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412331
2-[2-[2-[(2-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287905
2-[2-[(5R)-2-oxo-5-[(oxolan-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67411045
2-[2-[(2R)-2-[[1-(4-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413519
2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410872

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287760) is 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC1CCCCC1NCC1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DQTUDZAFCPFHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-12-4-2-3-5-14(12)19-10-13-6-7-16(22)21(13)8-9-25-18-20-15(11-26-18)17(23)24/h11-14,19H,2-10H2,1H3,(H,23,24).
What are the key properties of 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.57 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).