1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid

C18H26N2O3S — CID 122078793

IUPAC1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26N2O3S/c1-12-11-14(24-18(2,3)4)5-6-15(12)19-17(23)20-9-7-13(8-10-20)16(21)22/h5-6,11,13H,7-10H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyDNGKCERDEPVVAG-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.21
Rot. Bonds3

About 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid

1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122078793) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID122078793
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26N2O3S/c1-12-11-14(24-18(2,3)4)5-6-15(12)19-17(23)20-9-7-13(8-10-20)16(21)22/h5-6,11,13H,7-10H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyDNGKCERDEPVVAG-UHFFFAOYSA-N
XLogP4.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 95330022
(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116986
3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 86877138
N-(4-tert-butylsulfanyl-2-methylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119765619
1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122091208
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
1-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122086831
1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 107799995
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859220
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 114679455
1-[(2-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318513

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid (CID 122078793) is 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid is Cc1cc(SC(C)(C)C)ccc1NC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is DNGKCERDEPVVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-12-11-14(24-18(2,3)4)5-6-15(12)19-17(23)20-9-7-13(8-10-20)16(21)22/h5-6,11,13H,7-10H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid?
1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 350.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122078793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).