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

C21H22N4O2S — CID 8773970

IUPAC(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCNC(=O)C1
InChIInChI=1S/C21H22N4O2S/c1-14(25-11-10-22-19(26)13-25)21(27)23-16-8-6-15(7-9-16)12-20-24-17-4-2-3-5-18(17)28-20/h2-9,14H,10-13H2,1H3,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyKWGQTPIPGDXQMO-CQSZACIVSA-N
MW394.50 g/mol
LogP2.65
Rot. Bonds5

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

(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide (PubChem CID 8773970) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
PubChem CID8773970
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCNC(=O)C1
InChIInChI=1S/C21H22N4O2S/c1-14(25-11-10-22-19(26)13-25)21(27)23-16-8-6-15(7-9-16)12-20-24-17-4-2-3-5-18(17)28-20/h2-9,14H,10-13H2,1H3,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyKWGQTPIPGDXQMO-CQSZACIVSA-N
XLogP2.65
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
CID 8773968
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 31455885
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
CID 17423025
(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
CID 9390965
(2R)-N-(4-cyanophenyl)-2-(3-oxopiperazin-1-yl)propanamide
CID 2657138
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
(2R)-2-(3-oxopiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8516481
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868570
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706909
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide (CID 8773970) is (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide is C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCNC(=O)C1.
What is the InChIKey of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide?
The InChIKey is KWGQTPIPGDXQMO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14(25-11-10-22-19(26)13-25)21(27)23-16-8-6-15(7-9-16)12-20-24-17-4-2-3-5-18(17)28-20/h2-9,14H,10-13H2,1H3,(H,22,26)(H,23,27)/t14-/m1/s1.
What are the key properties of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide?
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide has a molecular weight of 394.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide is sourced from PubChem (CID 8773970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).