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

C18H26N4O4S — CID 5011672

IUPACN-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
SMILESCSCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCC4)CN3C(=O)C21
InChIInChI=1S/C18H26N4O4S/c1-27-9-14(23)21-6-5-12-15(21)18(26)22-8-11(7-13(22)17(25)20-12)19-16(24)10-3-2-4-10/h10-13,15H,2-9H2,1H3,(H,19,24)(H,20,25)
InChIKeyGSJOGQBKZUTYEP-UHFFFAOYSA-N
MW394.50 g/mol
LogP-0.67
Rot. Bonds4

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

N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide (PubChem CID 5011672) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 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]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
PubChem CID5011672
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
SMILESCSCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCC4)CN3C(=O)C21
InChIInChI=1S/C18H26N4O4S/c1-27-9-14(23)21-6-5-12-15(21)18(26)22-8-11(7-13(22)17(25)20-12)19-16(24)10-3-2-4-10/h10-13,15H,2-9H2,1H3,(H,19,24)(H,20,25)
InChIKeyGSJOGQBKZUTYEP-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
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]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

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]cyclobutanecarboxamide?
The IUPAC name of N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide (CID 5011672) is N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide.
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]cyclobutanecarboxamide?
The canonical SMILES for N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide is CSCC(=O)N1CCC2NC(=O)C3CC(NC(=O)C4CCC4)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]cyclobutanecarboxamide?
The InChIKey is GSJOGQBKZUTYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-27-9-14(23)21-6-5-12-15(21)18(26)22-8-11(7-13(22)17(25)20-12)19-16(24)10-3-2-4-10/h10-13,15H,2-9H2,1H3,(H,19,24)(H,20,25).
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]cyclobutanecarboxamide?
N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide 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-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide is sourced from PubChem (CID 5011672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).