N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide

C21H23N3O2S — CID 119684955

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide
SMILESCOC1(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)CCNCC1
InChIInChI=1S/C21H23N3O2S/c1-26-21(10-12-22-13-11-21)20(25)23-16-8-6-15(7-9-16)14-19-24-17-4-2-3-5-18(17)27-19/h2-9,22H,10-14H2,1H3,(H,23,25)
InChIKeyPEAJYVWJDWLVGK-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.59
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide (PubChem CID 119684955) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide
PubChem CID119684955
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide
SMILESCOC1(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)CCNCC1
InChIInChI=1S/C21H23N3O2S/c1-26-21(10-12-22-13-11-21)20(25)23-16-8-6-15(7-9-16)14-19-24-17-4-2-3-5-18(17)27-19/h2-9,22H,10-14H2,1H3,(H,23,25)
InChIKeyPEAJYVWJDWLVGK-UHFFFAOYSA-N
XLogP3.59
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-3-carboxamide
CID 119268823
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
2-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methylpentanamide;hydrochloride
CID 119684964
4-methoxy-N-[4-(phenylcarbamoylamino)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119700736
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119268822
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859155
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 54859148
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 54859151

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide (CID 119684955) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide is COC1(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)CCNCC1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide?
The InChIKey is PEAJYVWJDWLVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-26-21(10-12-22-13-11-21)20(25)23-16-8-6-15(7-9-16)14-19-24-17-4-2-3-5-18(17)27-19/h2-9,22H,10-14H2,1H3,(H,23,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-methoxypiperidine-4-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.59, 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]-4-methoxypiperidine-4-carboxamide is sourced from PubChem (CID 119684955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).