N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide

C22H20ClN5OS — CID 27372557

IUPACN-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCN(c2ncnc3c2sc2ncccc23)CC1
InChIInChI=1S/C22H20ClN5OS/c23-17-6-2-1-4-15(17)12-25-21(29)14-7-10-28(11-8-14)20-19-18(26-13-27-20)16-5-3-9-24-22(16)30-19/h1-6,9,13-14H,7-8,10-12H2,(H,25,29)
InChIKeyGMKDTYGBCNSSKJ-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.43
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide

N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide (PubChem CID 27372557) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
PubChem CID27372557
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC NameN-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCN(c2ncnc3c2sc2ncccc23)CC1
InChIInChI=1S/C22H20ClN5OS/c23-17-6-2-1-4-15(17)12-25-21(29)14-7-10-28(11-8-14)20-19-18(26-13-27-20)16-5-3-9-24-22(16)30-19/h1-6,9,13-14H,7-8,10-12H2,(H,25,29)
InChIKeyGMKDTYGBCNSSKJ-UHFFFAOYSA-N
XLogP4.43
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
CID 45498313
N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
CID 46298924
(4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone
CID 27372576
1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
CID 110433839
N-[(2-chlorophenyl)methyl]-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53165808
N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50761001
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
6-(4-ethylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433838
N-[(2-chlorophenyl)methyl]-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152804
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 38542466
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide (CID 27372557) is N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide is O=C(NCc1ccccc1Cl)C1CCN(c2ncnc3c2sc2ncccc23)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
The InChIKey is GMKDTYGBCNSSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c23-17-6-2-1-4-15(17)12-25-21(29)14-7-10-28(11-8-14)20-19-18(26-13-27-20)16-5-3-9-24-22(16)30-19/h1-6,9,13-14H,7-8,10-12H2,(H,25,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide has a molecular weight of 437.96 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 27372557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).