N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C22H23ClN4O4S — CID 55967036

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)CC1
InChIInChI=1S/C22H23ClN4O4S/c1-25-8-10-26(11-9-25)19-7-3-15(23)13-18(19)24-21(28)14-2-6-17-20(12-14)32(30,31)27(22(17)29)16-4-5-16/h2-3,6-7,12-13,16H,4-5,8-11H2,1H3,(H,24,28)
InChIKeyVPJIRWBLCVVUER-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.65
Rot. Bonds4

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 55967036) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID55967036
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)CC1
InChIInChI=1S/C22H23ClN4O4S/c1-25-8-10-26(11-9-25)19-7-3-15(23)13-18(19)24-21(28)14-2-6-17-20(12-14)32(30,31)27(22(17)29)16-4-5-16/h2-3,6-7,12-13,16H,4-5,8-11H2,1H3,(H,24,28)
InChIKeyVPJIRWBLCVVUER-UHFFFAOYSA-N
XLogP2.65
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide with MolForge

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Related Compounds

4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4796502
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CID 18082339
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
CID 60528224
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 35355595
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 16547024
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(cyclopropylsulfamoyl)benzamide
CID 35355750
2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55824891
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25411884
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 35357464
2-cyclopropyl-1,1,3-trioxo-N-[4-(propan-2-ylsulfamoyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 55965494
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 55967036) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is VPJIRWBLCVVUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-25-8-10-26(11-9-25)19-7-3-15(23)13-18(19)24-21(28)14-2-6-17-20(12-14)32(30,31)27(22(17)29)16-4-5-16/h2-3,6-7,12-13,16H,4-5,8-11H2,1H3,(H,24,28).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55967036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).