2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide

C20H25N3OS — CID 112838644

IUPAC2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1ccccc1C1CCCN1C(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C20H25N3OS/c1-14-8-5-6-9-15(14)17-11-7-13-23(17)20(24)22-19-21-16-10-3-2-4-12-18(16)25-19/h5-6,8-9,17H,2-4,7,10-13H2,1H3,(H,21,22,24)
InChIKeyONEXWFNSDAEOQP-UHFFFAOYSA-N
MW355.51 g/mol
LogP5.09
Rot. Bonds2

About 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide

2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 112838644) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID112838644
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1ccccc1C1CCCN1C(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C20H25N3OS/c1-14-8-5-6-9-15(14)17-11-7-13-23(17)20(24)22-19-21-16-10-3-2-4-12-18(16)25-19/h5-6,8-9,17H,2-4,7,10-13H2,1H3,(H,21,22,24)
InChIKeyONEXWFNSDAEOQP-UHFFFAOYSA-N
XLogP5.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-methylphenyl)-N-phenylpyrrolidine-1-carboxamide
CID 51856075
2-(2-methylphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138993661
2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 6466381
(2S)-2-(2-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855883
3-hydroxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-1-carboxamide
CID 91641522
ethyl 1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylate
CID 102556073
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
(3S)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81126323
3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 55982371
9-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 86778048
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 55928878
(2R)-2-(2-methylphenyl)-N-phenylmethoxypyrrolidine-1-carboxamide
CID 94867549

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide (CID 112838644) is 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide is Cc1ccccc1C1CCCN1C(=O)Nc1nc2c(s1)CCCCC2.
What is the InChIKey of 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is ONEXWFNSDAEOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-14-8-5-6-9-15(14)17-11-7-13-23(17)20(24)22-19-21-16-10-3-2-4-12-18(16)25-19/h5-6,8-9,17H,2-4,7,10-13H2,1H3,(H,21,22,24).
What are the key properties of 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide?
2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 355.51 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 112838644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).