1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide

C21H21ClN6O3S — CID 16859935

IUPAC1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CC2CSc3nc4c(cnn4-c4cccc(Cl)c4)c(=O)n32)CC1
InChIInChI=1S/C21H21ClN6O3S/c22-13-2-1-3-14(8-13)28-19-16(10-24-28)20(31)27-15(11-32-21(27)25-19)9-17(29)26-6-4-12(5-7-26)18(23)30/h1-3,8,10,12,15H,4-7,9,11H2,(H2,23,30)
InChIKeyOAHSZHHBDNNFKN-UHFFFAOYSA-N
MW472.96 g/mol
LogP2.00
Rot. Bonds4

About 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide

1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide (PubChem CID 16859935) has the molecular formula C21H21ClN6O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide
PubChem CID16859935
Molecular FormulaC21H21ClN6O3S
Molecular Weight472.96 g/mol
Exact Mass472.11
IUPAC Name1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CC2CSc3nc4c(cnn4-c4cccc(Cl)c4)c(=O)n32)CC1
InChIInChI=1S/C21H21ClN6O3S/c22-13-2-1-3-14(8-13)28-19-16(10-24-28)20(31)27-15(11-32-21(27)25-19)9-17(29)26-6-4-12(5-7-26)18(23)30/h1-3,8,10,12,15H,4-7,9,11H2,(H2,23,30)
InChIKeyOAHSZHHBDNNFKN-UHFFFAOYSA-N
XLogP2.00
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide
CID 16860158
12-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(3-chlorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859747
6-(3-chlorophenyl)-12-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859754
6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859748
6-(3-chlorophenyl)-12-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859762
methyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-4-carboxylate
CID 16859096
(12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 30607864
6-(3-chlorophenyl)-12-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859767
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide
CID 16859799
12-(2-morpholin-4-yl-2-oxoethyl)-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859101
6-(4-methylphenyl)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860866
N,N-dibenzyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859735

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide (CID 16859935) is 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CC2CSc3nc4c(cnn4-c4cccc(Cl)c4)c(=O)n32)CC1.
What is the InChIKey of 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide?
The InChIKey is OAHSZHHBDNNFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3S/c22-13-2-1-3-14(8-13)28-19-16(10-24-28)20(31)27-15(11-32-21(27)25-19)9-17(29)26-6-4-12(5-7-26)18(23)30/h1-3,8,10,12,15H,4-7,9,11H2,(H2,23,30).
What are the key properties of 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide?
1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 472.96 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 16859935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).