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

C26H27N5OS — CID 31455885

IUPAC(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H27N5OS/c1-19(30-14-16-31(17-15-30)24-8-4-5-13-27-24)26(32)28-21-11-9-20(10-12-21)18-25-29-22-6-2-3-7-23(22)33-25/h2-13,19H,14-18H2,1H3,(H,28,32)/t19-/m1/s1
InChIKeyZEKYRUUODQOVPV-LJQANCHMSA-N
MW457.60 g/mol
LogP4.43
Rot. Bonds6

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

(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide (PubChem CID 31455885) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
PubChem CID31455885
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H27N5OS/c1-19(30-14-16-31(17-15-30)24-8-4-5-13-27-24)26(32)28-21-11-9-20(10-12-21)18-25-29-22-6-2-3-7-23(22)33-25/h2-13,19H,14-18H2,1H3,(H,28,32)/t19-/m1/s1
InChIKeyZEKYRUUODQOVPV-LJQANCHMSA-N
XLogP4.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3-oxopiperazin-1-yl)propanamide
CID 8773970
N-(4-propan-2-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17450770
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
(2R)-N-(4-ethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9446065
N-(4-cyanophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 42912077
(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
CID 9390965
(2S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9459358
N-(3-fluoro-4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17455398
(2S)-N-cyclohexyl-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 94661500
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 166232539
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide (CID 31455885) is (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide is C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is ZEKYRUUODQOVPV-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-19(30-14-16-31(17-15-30)24-8-4-5-13-27-24)26(32)28-21-11-9-20(10-12-21)18-25-29-22-6-2-3-7-23(22)33-25/h2-13,19H,14-18H2,1H3,(H,28,32)/t19-/m1/s1.
What are the key properties of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 457.60 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 31455885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).