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

C21H23N3O2S — CID 42595942

IUPACN-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)N[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C21H23N3O2S/c25-20(12-14-26-17-8-2-1-3-9-17)22-16-7-6-13-24(15-16)21-23-18-10-4-5-11-19(18)27-21/h1-5,8-11,16H,6-7,12-15H2,(H,22,25)/t16-/m0/s1
InChIKeyXNUZZCVOJUHRSE-INIZCTEOSA-N
MW381.50 g/mol
LogP3.85
Rot. Bonds6

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

N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide (PubChem CID 42595942) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide
PubChem CID42595942
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)N[C@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C21H23N3O2S/c25-20(12-14-26-17-8-2-1-3-9-17)22-16-7-6-13-24(15-16)21-23-18-10-4-5-11-19(18)27-21/h1-5,8-11,16H,6-7,12-15H2,(H,22,25)/t16-/m0/s1
InChIKeyXNUZZCVOJUHRSE-INIZCTEOSA-N
XLogP3.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
CID 56896130
3-phenoxy-N-(1-pyridin-2-ylpiperidin-3-yl)propanamide
CID 110107081
1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea
CID 7455185
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
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 45209828
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-4-yl]methyl]-2-phenoxyethanamine
CID 19749640
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methylthiadiazole-5-carboxamide
CID 25452095
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 45168499
3-phenoxy-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 56853055

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide?
The IUPAC name of N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide (CID 42595942) is N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide.
What is the SMILES notation for N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide?
The canonical SMILES for N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide is O=C(CCOc1ccccc1)N[C@H]1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide?
The InChIKey is XNUZZCVOJUHRSE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-20(12-14-26-17-8-2-1-3-9-17)22-16-7-6-13-24(15-16)21-23-18-10-4-5-11-19(18)27-21/h1-5,8-11,16H,6-7,12-15H2,(H,22,25)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide?
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide has a molecular weight of 381.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide is sourced from PubChem (CID 42595942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).