2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C21H28N4OS — CID 126863035

IUPAC2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3nc4c(s3)CCCC4)CC1)CCCC2
InChIInChI=1S/C21H28N4OS/c26-20-13-16-5-1-2-6-17(16)23-25(20)14-15-9-11-24(12-10-15)21-22-18-7-3-4-8-19(18)27-21/h13,15H,1-12,14H2
InChIKeyRRQPVMPONFSCEG-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.37
Rot. Bonds3

About 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126863035) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126863035
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3nc4c(s3)CCCC4)CC1)CCCC2
InChIInChI=1S/C21H28N4OS/c26-20-13-16-5-1-2-6-17(16)23-25(20)14-15-9-11-24(12-10-15)21-22-18-7-3-4-8-19(18)27-21/h13,15H,1-12,14H2
InChIKeyRRQPVMPONFSCEG-UHFFFAOYSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126863035) is 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CCN(c3nc4c(s3)CCCC4)CC1)CCCC2.
What is the InChIKey of 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is RRQPVMPONFSCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-20-13-16-5-1-2-6-17(16)23-25(20)14-15-9-11-24(12-10-15)21-22-18-7-3-4-8-19(18)27-21/h13,15H,1-12,14H2.
What are the key properties of 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 384.55 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126863035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).