5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole

C20H22ClN3O3S2 — CID 59331557

IUPAC5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3ncc(Cl)s3)[nH]2)nc1
InChIInChI=1S/C20H22ClN3O3S2/c1-29(25,26)14-2-3-16(22-11-14)15(10-13-6-8-27-9-7-13)17-4-5-18(24-17)20-23-12-19(21)28-20/h2-5,11-13,15,24H,6-10H2,1H3
InChIKeyXESSDTHMMGKGHB-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.54
Rot. Bonds6

About 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole

5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole (PubChem CID 59331557) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole
PubChem CID59331557
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3ncc(Cl)s3)[nH]2)nc1
InChIInChI=1S/C20H22ClN3O3S2/c1-29(25,26)14-2-3-16(22-11-14)15(10-13-6-8-27-9-7-13)17-4-5-18(24-17)20-23-12-19(21)28-20/h2-5,11-13,15,24H,6-10H2,1H3
InChIKeyXESSDTHMMGKGHB-UHFFFAOYSA-N
XLogP4.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol
CID 59331304
2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
CID 59331433
2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol
CID 70916780
5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one
CID 59331399
2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole
CID 59331223
6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
CID 59331614
4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole
CID 59331505
1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 25107074
tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 67228593
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094198
5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid
CID 59331501
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide
CID 76631393

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole?
The IUPAC name of 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole (CID 59331557) is 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole?
The canonical SMILES for 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole is CS(=O)(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3ncc(Cl)s3)[nH]2)nc1.
What is the InChIKey of 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole?
The InChIKey is XESSDTHMMGKGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-29(25,26)14-2-3-16(22-11-14)15(10-13-6-8-27-9-7-13)17-4-5-18(24-17)20-23-12-19(21)28-20/h2-5,11-13,15,24H,6-10H2,1H3.
What are the key properties of 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole?
5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole has a molecular weight of 452.00 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole is sourced from PubChem (CID 59331557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).