N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide

C21H22N4O2S — CID 17423025

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(C)N4CCNC(=O)C4)cc3)sc2c1
InChIInChI=1S/C21H22N4O2S/c1-13-3-8-17-18(11-13)28-21(24-17)15-4-6-16(7-5-15)23-20(27)14(2)25-10-9-22-19(26)12-25/h3-8,11,14H,9-10,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyISCVDPAONURDAT-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.03
Rot. Bonds4

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide (PubChem CID 17423025) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
PubChem CID17423025
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(C)N4CCNC(=O)C4)cc3)sc2c1
InChIInChI=1S/C21H22N4O2S/c1-13-3-8-17-18(11-13)28-21(24-17)15-4-6-16(7-5-15)23-20(27)14(2)25-10-9-22-19(26)12-25/h3-8,11,14H,9-10,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyISCVDPAONURDAT-UHFFFAOYSA-N
XLogP3.03
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
CID 8773970
2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 19533316
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
(2R)-2-(3-oxopiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8516481
2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 42885729
(2R)-N-(4-cyanophenyl)-2-(3-oxopiperazin-1-yl)propanamide
CID 2657138
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]morpholine-4-carboxamide
CID 3261830
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876995
(2R)-N-(4-methylphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 2657072
(2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25353707
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527240

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide (CID 17423025) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide is Cc1ccc2nc(-c3ccc(NC(=O)C(C)N4CCNC(=O)C4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide?
The InChIKey is ISCVDPAONURDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-3-8-17-18(11-13)28-21(24-17)15-4-6-16(7-5-15)23-20(27)14(2)25-10-9-22-19(26)12-25/h3-8,11,14H,9-10,12H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide has a molecular weight of 394.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide is sourced from PubChem (CID 17423025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).