N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide

C21H18ClN7OS2 — CID 4201946

IUPACN-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
SMILESCC1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)Nc4cccc(Cl)c4)n32)C1
InChIInChI=1S/C21H18ClN7OS2/c1-11-5-6-14-15(7-11)32-19-17(14)18-23-10-24-29(18)20-26-27-21(28(19)20)31-9-16(30)25-13-4-2-3-12(22)8-13/h2-4,8,10-11H,5-7,9H2,1H3,(H,25,30)
InChIKeyYVDHMGTWNDDGEJ-UHFFFAOYSA-N
MW484.01 g/mol
LogP4.50
Rot. Bonds4

About N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide

N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide (PubChem CID 4201946) has the molecular formula C21H18ClN7OS2 and a molecular weight of 484.01 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
PubChem CID4201946
Molecular FormulaC21H18ClN7OS2
Molecular Weight484.01 g/mol
Exact Mass483.07
IUPAC NameN-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
SMILESCC1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)Nc4cccc(Cl)c4)n32)C1
InChIInChI=1S/C21H18ClN7OS2/c1-11-5-6-14-15(7-11)32-19-17(14)18-23-10-24-29(18)20-26-27-21(28(19)20)31-9-16(30)25-13-4-2-3-12(22)8-13/h2-4,8,10-11H,5-7,9H2,1H3,(H,25,30)
InChIKeyYVDHMGTWNDDGEJ-UHFFFAOYSA-N
XLogP4.50
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.01
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 2965144
N-benzyl-2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3289183
16-methyl-3-methylsulfanyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3905804
2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3743410
3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3725263
N-[3-[[2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 40616643
2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide
CID 2047637
2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 3909684
N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636650
N-(4-acetylphenyl)-2-[(13-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3206420
N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 6551226
N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3206502

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide (CID 4201946) is N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide is CC1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)Nc4cccc(Cl)c4)n32)C1.
What is the InChIKey of N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
The InChIKey is YVDHMGTWNDDGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7OS2/c1-11-5-6-14-15(7-11)32-19-17(14)18-23-10-24-29(18)20-26-27-21(28(19)20)31-9-16(30)25-13-4-2-3-12(22)8-13/h2-4,8,10-11H,5-7,9H2,1H3,(H,25,30).
What are the key properties of N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide has a molecular weight of 484.01 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4201946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).