N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide

C21H21N3O2S — CID 55987216

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)CC1
InChIInChI=1S/C21H21N3O2S/c1-2-11-24-12-9-15(10-13-24)20(25)22-14-16-7-8-18(26-16)21-23-17-5-3-4-6-19(17)27-21/h1,3-8,15H,9-14H2,(H,22,25)
InChIKeyHLTOTIFSSTYDIL-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.52
Rot. Bonds5

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide (PubChem CID 55987216) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
PubChem CID55987216
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)CC1
InChIInChI=1S/C21H21N3O2S/c1-2-11-24-12-9-15(10-13-24)20(25)22-14-16-7-8-18(26-16)21-23-17-5-3-4-6-19(17)27-21/h1,3-8,15H,9-14H2,(H,22,25)
InChIKeyHLTOTIFSSTYDIL-UHFFFAOYSA-N
XLogP3.52
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 52545787
2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 24618821
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(cyclopropanecarbonylamino)benzamide
CID 24586252
(4S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 97084511
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
3-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119698056
(2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120785081
(2S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 25417264
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 119122823
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
CID 55489736
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide
CID 24612699
(2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120920446

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide (CID 55987216) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide is C#CCN1CCC(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)CC1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The InChIKey is HLTOTIFSSTYDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-2-11-24-12-9-15(10-13-24)20(25)22-14-16-7-8-18(26-16)21-23-17-5-3-4-6-19(17)27-21/h1,3-8,15H,9-14H2,(H,22,25).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide is sourced from PubChem (CID 55987216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).