N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide

C20H30N4O4S — CID 3739885

IUPACN-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide
SMILESCSCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCCCC4)CN3C(=O)C21
InChIInChI=1S/C20H30N4O4S/c1-29-11-16(25)23-8-7-14-17(23)20(28)24-10-13(9-15(24)19(27)22-14)21-18(26)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,26)(H,22,27)
InChIKeyPDVFLDCKSXKMGW-UHFFFAOYSA-N
MW422.55 g/mol
LogP0.11
Rot. Bonds4

About N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide

N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide (PubChem CID 3739885) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide
PubChem CID3739885
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC NameN-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide
SMILESCSCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCCCC4)CN3C(=O)C21
InChIInChI=1S/C20H30N4O4S/c1-29-11-16(25)23-8-7-14-17(23)20(28)24-10-13(9-15(24)19(27)22-14)21-18(26)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,26)(H,22,27)
InChIKeyPDVFLDCKSXKMGW-UHFFFAOYSA-N
XLogP0.11
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide with MolForge

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Related Compounds

6-(4-acetamidocyclohexanecarbonyl)-N-methyl-2,3,3a,4,5,7,8,8a-octahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 145759207
(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-(cyclohexylmethyl)pentanediamide
CID 167109252
N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
CID 3385222
1-acetyl-N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
CID 3451940
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide
CID 3708124
N-[4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
CID 3733504
N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
CID 3797924
N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
CID 5011672
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
CID 11865932
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
CID 11865940
N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
CID 11865965
N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
CID 11865966

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide?
The IUPAC name of N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide (CID 3739885) is N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide is CSCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCCCC4)CN3C(=O)C21.
What is the InChIKey of N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide?
The InChIKey is PDVFLDCKSXKMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-29-11-16(25)23-8-7-14-17(23)20(28)24-10-13(9-15(24)19(27)22-14)21-18(26)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide?
N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide has a molecular weight of 422.55 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3739885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).