N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide

C24H28N4O2S — CID 166232539

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide
SMILESCC(C)NC1CCCN(C(=O)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H28N4O2S/c1-16(2)25-19-6-5-13-28(15-19)24(30)23(29)26-18-11-9-17(10-12-18)14-22-27-20-7-3-4-8-21(20)31-22/h3-4,7-12,16,19,25H,5-6,13-15H2,1-2H3,(H,26,29)
InChIKeyHAWKDORNOQFDTC-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.81
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide (PubChem CID 166232539) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide
PubChem CID166232539
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide
SMILESCC(C)NC1CCCN(C(=O)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H28N4O2S/c1-16(2)25-19-6-5-13-28(15-19)24(30)23(29)26-18-11-9-17(10-12-18)14-22-27-20-7-3-4-8-21(20)31-22/h3-4,7-12,16,19,25H,5-6,13-15H2,1-2H3,(H,26,29)
InChIKeyHAWKDORNOQFDTC-UHFFFAOYSA-N
XLogP3.81
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide
CID 34548047
(3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide
CID 34548052
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
(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]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42117230
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868570
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-3-carboxamide
CID 119268823
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119268822
(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
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419641

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide (CID 166232539) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide is CC(C)NC1CCCN(C(=O)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide?
The InChIKey is HAWKDORNOQFDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16(2)25-19-6-5-13-28(15-19)24(30)23(29)26-18-11-9-17(10-12-18)14-22-27-20-7-3-4-8-21(20)31-22/h3-4,7-12,16,19,25H,5-6,13-15H2,1-2H3,(H,26,29).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide has a molecular weight of 436.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide is sourced from PubChem (CID 166232539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).