9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide

C22H22N4O2S — CID 10250784

IUPAC9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1
InChIInChI=1S/C22H22N4O2S/c27-21-15-6-2-3-7-17(15)29-18-8-9-19-24-16(14-26(19)20(18)21)22(28)23-10-13-25-11-4-1-5-12-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,23,28)
InChIKeyKZKGSUVTYVCWSI-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.28
Rot. Bonds4

About 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide

9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide (PubChem CID 10250784) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide.

Molecular Properties

Compound Name9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide
PubChem CID10250784
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1
InChIInChI=1S/C22H22N4O2S/c27-21-15-6-2-3-7-17(15)29-18-8-9-19-24-16(14-26(19)20(18)21)22(28)23-10-13-25-11-4-1-5-12-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,23,28)
InChIKeyKZKGSUVTYVCWSI-UHFFFAOYSA-N
XLogP3.28
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-(2-piperidin-1-ylethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 87051345
6-methyl-N-(2-pyrrolidin-1-ylethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 87051439
6-ethoxy-N-(2-piperidin-1-ylethyl)imidazo[1,2-b]pyridazine-2-carboxamide
CID 87051144
N-[2-(azepan-1-yl)ethyl]-6-ethoxyimidazo[1,2-b]pyridazine-2-carboxamide
CID 87051141
6-chloro-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
CID 55052305
N-(2-pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 42690045
6-fluoro-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 115497621
1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid
CID 62641881
4-piperidin-1-yl-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 42690593
N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 4080489
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
2-(2-hydroxyethylamino)-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516479

Frequently Asked Questions

What is the IUPAC name of 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide?
The IUPAC name of 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide (CID 10250784) is 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide.
What is the SMILES notation for 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide?
The canonical SMILES for 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide is O=C(NCCN1CCCCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1.
What is the InChIKey of 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide?
The InChIKey is KZKGSUVTYVCWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21-15-6-2-3-7-17(15)29-18-8-9-19-24-16(14-26(19)20(18)21)22(28)23-10-13-25-11-4-1-5-12-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,23,28).
What are the key properties of 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide?
9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-N-(2-piperidin-1-ylethyl)-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-carboxamide is sourced from PubChem (CID 10250784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).