N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

C22H28N4O2S — CID 86945543

IUPACN-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCCCC1C(=O)N1CCCC1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H28N4O2S/c1-15(21-25-19(14-29-21)16-7-6-10-23-13-16)24-20(27)17-8-2-3-9-18(17)22(28)26-11-4-5-12-26/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,24,27)
InChIKeyYYTZSMXJDXYMSB-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.81
Rot. Bonds5

About N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 86945543) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID86945543
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCCCC1C(=O)N1CCCC1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H28N4O2S/c1-15(21-25-19(14-29-21)16-7-6-10-23-13-16)24-20(27)17-8-2-3-9-18(17)22(28)26-11-4-5-12-26/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,24,27)
InChIKeyYYTZSMXJDXYMSB-UHFFFAOYSA-N
XLogP3.81
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119184553
4-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673541
(E)-N-[(1R)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 95312252
1-(1,3-dihydroisoindol-2-yl)-2-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]ethanone
CID 166293905
N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-2-carboxamide
CID 119320857
(2R)-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 141220899
(Z)-N-[(1R)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-thiophen-3-ylprop-2-enamide
CID 97359861
5-methyl-1-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122709
4-[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 122031112
5-(cyclopropylsulfamoyl)-2-methyl-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide
CID 86933140
2-(cyclopropylmethylamino)-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 119778952
1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide
CID 86945618

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (CID 86945543) is N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is CC(NC(=O)C1CCCCC1C(=O)N1CCCC1)c1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is YYTZSMXJDXYMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15(21-25-19(14-29-21)16-7-6-10-23-13-16)24-20(27)17-8-2-3-9-18(17)22(28)26-11-4-5-12-26/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,24,27).
What are the key properties of N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 86945543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).