1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

C21H30N4OS — CID 20883955

IUPAC1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESCc1cc(C)c2nc(N3CCC(C(=O)NCCN4CCCC4)CC3)sc2c1
InChIInChI=1S/C21H30N4OS/c1-15-13-16(2)19-18(14-15)27-21(23-19)25-10-5-17(6-11-25)20(26)22-7-12-24-8-3-4-9-24/h13-14,17H,3-12H2,1-2H3,(H,22,26)
InChIKeyMQKYFQKQKGBBAA-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.34
Rot. Bonds5

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (PubChem CID 20883955) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
PubChem CID20883955
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESCc1cc(C)c2nc(N3CCC(C(=O)NCCN4CCCC4)CC3)sc2c1
InChIInChI=1S/C21H30N4OS/c1-15-13-16(2)19-18(14-15)27-21(23-19)25-10-5-17(6-11-25)20(26)22-7-12-24-8-3-4-9-24/h13-14,17H,3-12H2,1-2H3,(H,22,26)
InChIKeyMQKYFQKQKGBBAA-UHFFFAOYSA-N
XLogP3.34
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-[2-(4-ethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 20883969
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 20883887
2-chloro-N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897185
(3R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 92668164
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 7577657
N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20892972
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 20883932
N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
CID 43981200
N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883987
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044292
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 6623341

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (CID 20883955) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is Cc1cc(C)c2nc(N3CCC(C(=O)NCCN4CCCC4)CC3)sc2c1.
What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is MQKYFQKQKGBBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-15-13-16(2)19-18(14-15)27-21(23-19)25-10-5-17(6-11-25)20(26)22-7-12-24-8-3-4-9-24/h13-14,17H,3-12H2,1-2H3,(H,22,26).
What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 386.57 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 20883955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).