N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C20H19ClN4OS2 — CID 55438177

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C20H19ClN4OS2/c21-14-3-1-13(2-4-14)12-24-7-5-15(6-8-24)22-18(26)17-11-16-19(28-17)23-20-25(16)9-10-27-20/h1-4,9-11,15H,5-8,12H2,(H,22,26)
InChIKeyPBBGNSWMORXUMT-UHFFFAOYSA-N
MW430.99 g/mol
LogP4.66
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 55438177) has the molecular formula C20H19ClN4OS2 and a molecular weight of 430.99 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID55438177
Molecular FormulaC20H19ClN4OS2
Molecular Weight430.99 g/mol
Exact Mass430.07
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C20H19ClN4OS2/c21-14-3-1-13(2-4-14)12-24-7-5-15(6-8-24)22-18(26)17-11-16-19(28-17)23-20-25(16)9-10-27-20/h1-4,9-11,15H,5-8,12H2,(H,22,26)
InChIKeyPBBGNSWMORXUMT-UHFFFAOYSA-N
XLogP4.66
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.99
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide with MolForge

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Related Compounds

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 154878663
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55706590
5-bromo-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]thiophene-3-carboxamide
CID 46587440
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridine-4-carboxamide
CID 51239202
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43019601
5-bromo-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 8590020
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dimethylphenyl)acetamide
CID 18121031
4-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 18121095
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 55438177) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is PBBGNSWMORXUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS2/c21-14-3-1-13(2-4-14)12-24-7-5-15(6-8-24)22-18(26)17-11-16-19(28-17)23-20-25(16)9-10-27-20/h1-4,9-11,15H,5-8,12H2,(H,22,26).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 430.99 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 55438177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).