N-[2-chloro-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 140570531

IUPACN-[2-chloro-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(Cl)(CCn2cccc2C#N)NS(=O)(=O)c2cnc3sccn23)CC1
InChIInChI=1S/C20H23ClN6O3S2/c1-15-4-8-26(9-5-15)18(28)20(21,6-10-25-7-2-3-16(25)13-22)24-32(29,30)17-14-23-19-27(17)11-12-31-19/h2-3,7,11-12,14-15,24H,4-6,8-10H2,1H3
InChIKeyXDIAZVPJCRCQEB-UHFFFAOYSA-N
MW495.03 g/mol
LogP2.63
Rot. Bonds7

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

N-[2-chloro-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 140570531) has the molecular formula C20H23ClN6O3S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[2-chloro-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 NameN-[2-chloro-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
PubChem CID140570531
Molecular FormulaC20H23ClN6O3S2
Molecular Weight495.03 g/mol
Exact Mass494.10
IUPAC NameN-[2-chloro-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(Cl)(CCn2cccc2C#N)NS(=O)(=O)c2cnc3sccn23)CC1
InChIInChI=1S/C20H23ClN6O3S2/c1-15-4-8-26(9-5-15)18(28)20(21,6-10-25-7-2-3-16(25)13-22)24-32(29,30)17-14-23-19-27(17)11-12-31-19/h2-3,7,11-12,14-15,24H,4-6,8-10H2,1H3
InChIKeyXDIAZVPJCRCQEB-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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
N-[3-chloro-2-cyano-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 140570522
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 58509357
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 87197391
N-[3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]phenyl]acetamide
CID 58509086
tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate
CID 66898196
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
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
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126
1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877386

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-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 N-[2-chloro-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide (CID 140570531) is N-[2-chloro-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 N-[2-chloro-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 N-[2-chloro-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(Cl)(CCn2cccc2C#N)NS(=O)(=O)c2cnc3sccn23)CC1.
What is the InChIKey of N-[2-chloro-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 XDIAZVPJCRCQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O3S2/c1-15-4-8-26(9-5-15)18(28)20(21,6-10-25-7-2-3-16(25)13-22)24-32(29,30)17-14-23-19-27(17)11-12-31-19/h2-3,7,11-12,14-15,24H,4-6,8-10H2,1H3.
What are the key properties of N-[2-chloro-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide?
N-[2-chloro-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 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-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 140570531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).