3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C20H22N4O3S2 — CID 4570206

IUPAC3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCN(C)c1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1
InChIInChI=1S/C20H22N4O3S2/c1-23(2)15-7-5-6-14(12-15)19(25)22-20-21-17-9-8-16(13-18(17)28-20)29(26,27)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,22,25)
InChIKeyCICLKMWOKPYDMW-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.40
Rot. Bonds5

About 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4570206) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4570206
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCN(C)c1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1
InChIInChI=1S/C20H22N4O3S2/c1-23(2)15-7-5-6-14(12-15)19(25)22-20-21-17-9-8-16(13-18(17)28-20)29(26,27)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,22,25)
InChIKeyCICLKMWOKPYDMW-UHFFFAOYSA-N
XLogP3.40
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 670282
N-Benzothiazol-2-yl-benzamide
CID 689669
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 1225609
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 2954087
2-Chloro-N-[[6-(3-diethylaminopropylsulfonyl)benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-yl-benzamide
CID 25260745
2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 57422687
N-(6-Methanesulfonyl-benzothiazol-2-yl)-benzamide
CID 694930
2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 118709505
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
4-chloro-N-(6-(methylsulfonyl)benzo[d]thiazol-2-yl)benzamide
CID 1075101
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2789377
N-(6-Methyl-1,3-benzothiazol-2-YL)-4-(thiophene-2-sulfonamido)benzamide
CID 12004426

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 4570206) is 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is CN(C)c1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1.
What is the InChIKey of 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is CICLKMWOKPYDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-23(2)15-7-5-6-14(12-15)19(25)22-20-21-17-9-8-16(13-18(17)28-20)29(26,27)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,22,25).
What are the key properties of 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 430.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4570206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).