N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide

C20H20N4O2S2 — CID 46618436

IUPACN-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
SMILESCC(Sc1ncnc2sc3c(c12)CCC3)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H20N4O2S2/c1-12(17(25)24-20(26)21-10-13-6-3-2-4-7-13)27-18-16-14-8-5-9-15(14)28-19(16)23-11-22-18/h2-4,6-7,11-12H,5,8-10H2,1H3,(H2,21,24,25,26)
InChIKeyPTZBRBLOLHEZRU-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.69
Rot. Bonds5

About N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide

N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide (PubChem CID 46618436) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
PubChem CID46618436
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC NameN-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
SMILESCC(Sc1ncnc2sc3c(c12)CCC3)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H20N4O2S2/c1-12(17(25)24-20(26)21-10-13-6-3-2-4-7-13)27-18-16-14-8-5-9-15(14)28-19(16)23-11-22-18/h2-4,6-7,11-12H,5,8-10H2,1H3,(H2,21,24,25,26)
InChIKeyPTZBRBLOLHEZRU-UHFFFAOYSA-N
XLogP3.69
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886380
(2S)-N-benzyl-N-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886742
(2S)-N-(2-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2603353
(2S)-N-(furan-2-ylmethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886364
(2S)-N-(4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886645
(2R)-N-ethyl-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2674037
N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 78762956
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886910
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706
(2R)-N-(4-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886834
(2S)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886552
(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 1093548

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide?
The IUPAC name of N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide (CID 46618436) is N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide is CC(Sc1ncnc2sc3c(c12)CCC3)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide?
The InChIKey is PTZBRBLOLHEZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-12(17(25)24-20(26)21-10-13-6-3-2-4-7-13)27-18-16-14-8-5-9-15(14)28-19(16)23-11-22-18/h2-4,6-7,11-12H,5,8-10H2,1H3,(H2,21,24,25,26).
What are the key properties of N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide?
N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide has a molecular weight of 412.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide is sourced from PubChem (CID 46618436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).