N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide

C17H23N3OS — CID 56896130

IUPACN-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C17H23N3OS/c1-12(2)10-16(21)18-13-6-5-9-20(11-13)17-19-14-7-3-4-8-15(14)22-17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,21)
InChIKeyBLGSRFLTLKNZKJ-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.43
Rot. Bonds4

About N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide

N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide (PubChem CID 56896130) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
PubChem CID56896130
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C17H23N3OS/c1-12(2)10-16(21)18-13-6-5-9-20(11-13)17-19-14-7-3-4-8-15(14)22-17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,21)
InChIKeyBLGSRFLTLKNZKJ-UHFFFAOYSA-N
XLogP3.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide
CID 42595942
5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561
5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 45228990
1-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 90609956
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 45209828
1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea
CID 7455185
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methylthiadiazole-5-carboxamide
CID 25452095
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 45168499
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 45197201
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 45188448
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide (CID 56896130) is N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide is CC(C)CC(=O)NC1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide?
The InChIKey is BLGSRFLTLKNZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12(2)10-16(21)18-13-6-5-9-20(11-13)17-19-14-7-3-4-8-15(14)22-17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,21).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide?
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide has a molecular weight of 317.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 56896130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).