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

C18H26N4O4S — CID 3385222

IUPACN-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCC4)C3C(=O)N2C1
InChIInChI=1S/C18H26N4O4S/c1-27-9-14(23)19-11-7-13-16(24)20-12-5-6-21(17(25)10-3-2-4-10)15(12)18(26)22(13)8-11/h10-13,15H,2-9H2,1H3,(H,19,23)(H,20,24)
InChIKeyDFDCEBHKJADBGP-UHFFFAOYSA-N
MW394.50 g/mol
LogP-0.67
Rot. Bonds4

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

N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide (PubChem CID 3385222) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
PubChem CID3385222
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCC4)C3C(=O)N2C1
InChIInChI=1S/C18H26N4O4S/c1-27-9-14(23)19-11-7-13-16(24)20-12-5-6-21(17(25)10-3-2-4-10)15(12)18(26)22(13)8-11/h10-13,15H,2-9H2,1H3,(H,19,23)(H,20,24)
InChIKeyDFDCEBHKJADBGP-UHFFFAOYSA-N
XLogP-0.67
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,10S,13S,16R)-N-(3-methylsulfanylpropyl)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137635961
(3S,10S,13S,16R)-N-[3-(2-aminoethylsulfanyl)propyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137636462
(3S,10R,13S,16R)-N-[3-(2-aminoethylsulfanyl)propyl]-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137638173
(3R,10R,13S,16S)-N-(3-methylsulfanylpropyl)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137639366
(3R,10S,13S,16S)-N-(3-methylsulfanylpropyl)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137642726
(3S,10R,13S,16R)-N-(3-methylsulfanylpropyl)-2,8,12,15-tetraoxo-13-propan-2-yl-1,7,11,14-tetrazatricyclo[14.3.0.03,7]nonadecane-10-carboxamide
CID 137655198
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]cyclobutanecarboxamide
CID 3673928
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]cyclohexanecarboxamide
CID 3739885
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide (CID 3385222) is N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide is CSCC(=O)NC1CC2C(=O)NC3CCN(C(=O)C4CCC4)C3C(=O)N2C1.
What is the InChIKey of N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
The InChIKey is DFDCEBHKJADBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-27-9-14(23)19-11-7-13-16(24)20-12-5-6-21(17(25)10-3-2-4-10)15(12)18(26)22(13)8-11/h10-13,15H,2-9H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide has a molecular weight of 394.50 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclobutanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 3385222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).