6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

C20H23ClN6O3S2 — CID 58509346

IUPAC6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C20H23ClN6O3S2/c1-14-4-8-26(9-5-14)18(28)16(6-10-25-7-2-3-15(25)13-22)24-32(29,30)19-17(21)23-20-27(19)11-12-31-20/h2-3,7,11-12,14,16,24H,4-6,8-10H2,1H3
InChIKeyMEUSTQWLKPFARR-UHFFFAOYSA-N
MW495.03 g/mol
LogP2.72
Rot. Bonds7

About 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide (PubChem CID 58509346) has the molecular formula C20H23ClN6O3S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
PubChem CID58509346
Molecular FormulaC20H23ClN6O3S2
Molecular Weight495.03 g/mol
Exact Mass494.10
IUPAC Name6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C20H23ClN6O3S2/c1-14-4-8-26(9-5-14)18(28)16(6-10-25-7-2-3-15(25)13-22)24-32(29,30)19-17(21)23-20-27(19)11-12-31-20/h2-3,7,11-12,14,16,24H,4-6,8-10H2,1H3
InChIKeyMEUSTQWLKPFARR-UHFFFAOYSA-N
XLogP2.72
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409
2-chloro-4-cyano-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509369
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 58509357
N-[3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]phenyl]acetamide
CID 58509086
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide
CID 70963645
4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid
CID 58509054
6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 89143059
tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate
CID 66898196
1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877594
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 58509115

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The IUPAC name of 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide (CID 58509346) is 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide.
What is the SMILES notation for 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The canonical SMILES for 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2c(Cl)nc3sccn23)CC1.
What is the InChIKey of 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
The InChIKey is MEUSTQWLKPFARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O3S2/c1-14-4-8-26(9-5-14)18(28)16(6-10-25-7-2-3-15(25)13-22)24-32(29,30)19-17(21)23-20-27(19)11-12-31-20/h2-3,7,11-12,14,16,24H,4-6,8-10H2,1H3.
What are the key properties of 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide has a molecular weight of 495.03 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide is sourced from PubChem (CID 58509346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).