[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

C19H25N3OS — CID 3236417

IUPAC[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)c2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1
InChIInChI=1S/C19H25N3OS/c1-13-11-14(2)17-16(12-13)24-19(20-17)22-9-5-15(6-10-22)18(23)21-7-3-4-8-21/h11-12,15H,3-10H2,1-2H3
InChIKeySHGQRLAGABPYRC-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.75
Rot. Bonds2

About [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 3236417) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID3236417
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)c2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1
InChIInChI=1S/C19H25N3OS/c1-13-11-14(2)17-16(12-13)24-19(20-17)22-9-5-15(6-10-22)18(23)21-7-3-4-8-21/h11-12,15H,3-10H2,1-2H3
InChIKeySHGQRLAGABPYRC-UHFFFAOYSA-N
XLogP3.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 3236417) is [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is Cc1cc(C)c2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1.
What is the InChIKey of [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SHGQRLAGABPYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-13-11-14(2)17-16(12-13)24-19(20-17)22-9-5-15(6-10-22)18(23)21-7-3-4-8-21/h11-12,15H,3-10H2,1-2H3.
What are the key properties of [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 343.50 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 3236417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).