2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

C24H25ClN4O4S2 — CID 174605181

IUPAC2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESC=CC(C1CCCN(C)C1)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C24H25ClN4O4S2/c1-3-21(15-7-6-12-29(2)14-15)35(32,33)16-10-11-19-20(13-16)34-24(26-19)28-23(31)27-22(30)17-8-4-5-9-18(17)25/h3-5,8-11,13,15,21H,1,6-7,12,14H2,2H3,(H2,26,27,28,30,31)
InChIKeyUVRFWTSPPJHHHV-UHFFFAOYSA-N
MW533.08 g/mol
LogP4.58
Rot. Bonds6

About 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 174605181) has the molecular formula C24H25ClN4O4S2 and a molecular weight of 533.08 g/mol. Its IUPAC name is 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID174605181
Molecular FormulaC24H25ClN4O4S2
Molecular Weight533.08 g/mol
Exact Mass532.10
IUPAC Name2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESC=CC(C1CCCN(C)C1)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C24H25ClN4O4S2/c1-3-21(15-7-6-12-29(2)14-15)35(32,33)16-10-11-19-20(13-16)34-24(26-19)28-23(31)27-22(30)17-8-4-5-9-18(17)25/h3-5,8-11,13,15,21H,1,6-7,12,14H2,2H3,(H2,26,27,28,30,31)
InChIKeyUVRFWTSPPJHHHV-UHFFFAOYSA-N
XLogP4.58
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.08
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422784
2-chloro-N-[[6-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422651
2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422655
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422671
2-chloro-N-[[6-[2-(2-fluoroethylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25262934
2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25261384
2-chloro-N-[[6-(2-pyridin-2-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422752
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate
CID 57422922
5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 143788108
2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 175265652

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 174605181) is 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is C=CC(C1CCCN(C)C1)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is UVRFWTSPPJHHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S2/c1-3-21(15-7-6-12-29(2)14-15)35(32,33)16-10-11-19-20(13-16)34-24(26-19)28-23(31)27-22(30)17-8-4-5-9-18(17)25/h3-5,8-11,13,15,21H,1,6-7,12,14H2,2H3,(H2,26,27,28,30,31).
What are the key properties of 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 533.08 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[1-(1-methylpiperidin-3-yl)prop-2-enylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 174605181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).