4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

C22H29N5O2S — CID 126862767

IUPAC4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C22H29N5O2S/c28-20-13-16-5-1-2-6-17(16)25-27(20)14-15-9-11-26(12-10-15)22(29)24-21-23-18-7-3-4-8-19(18)30-21/h13,15H,1-12,14H2,(H,23,24,29)
InChIKeyJLAXJQAVHXCEIV-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.40
Rot. Bonds3

About 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (PubChem CID 126862767) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
PubChem CID126862767
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C22H29N5O2S/c28-20-13-16-5-1-2-6-17(16)25-27(20)14-15-9-11-26(12-10-15)22(29)24-21-23-18-7-3-4-8-19(18)30-21/h13,15H,1-12,14H2,(H,23,24,29)
InChIKeyJLAXJQAVHXCEIV-UHFFFAOYSA-N
XLogP3.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (CID 126862767) is 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is O=C(Nc1nc2c(s1)CCCC2)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1.
What is the InChIKey of 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is JLAXJQAVHXCEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c28-20-13-16-5-1-2-6-17(16)25-27(20)14-15-9-11-26(12-10-15)22(29)24-21-23-18-7-3-4-8-19(18)30-21/h13,15H,1-12,14H2,(H,23,24,29).
What are the key properties of 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 126862767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).