N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide

C15H22N4O4S — CID 11865965

IUPACN-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(C)=O)[C@@H]3C(=O)N2C1
InChIInChI=1S/C15H22N4O4S/c1-8(20)18-4-3-10-13(18)15(23)19-6-9(16-12(21)7-24-2)5-11(19)14(22)17-10/h9-11,13H,3-7H2,1-2H3,(H,16,21)(H,17,22)/t9-,10-,11+,13-/m0/s1
InChIKeyLBKYOSMHTSTURS-KQXIARHKSA-N
MW354.43 g/mol
LogP-1.45
Rot. Bonds3

About N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide

N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide (PubChem CID 11865965) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
PubChem CID11865965
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC NameN-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(C)=O)[C@@H]3C(=O)N2C1
InChIInChI=1S/C15H22N4O4S/c1-8(20)18-4-3-10-13(18)15(23)19-6-9(16-12(21)7-24-2)5-11(19)14(22)17-10/h9-11,13H,3-7H2,1-2H3,(H,16,21)(H,17,22)/t9-,10-,11+,13-/m0/s1
InChIKeyLBKYOSMHTSTURS-KQXIARHKSA-N
XLogP-1.45
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
The IUPAC name of 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) is N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(C)=O)[C@@H]3C(=O)N2C1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
The InChIKey is LBKYOSMHTSTURS-KQXIARHKSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-8(20)18-4-3-10-13(18)15(23)19-6-9(16-12(21)7-24-2)5-11(19)14(22)17-10/h9-11,13H,3-7H2,1-2H3,(H,16,21)(H,17,22)/t9-,10-,11+,13-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide has a molecular weight of 354.43 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 11865965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).