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

C20H24N4O4S — CID 11865880

IUPACN-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
SMILESCSCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)c4ccccc4)CN3C(=O)[C@H]21
InChIInChI=1S/C20H24N4O4S/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/h2-6,13-15,17H,7-11H2,1H3,(H,21,26)(H,22,27)/t13-,14-,15+,17-/m0/s1
InChIKeyWWHOOTYUIPYDBL-MPTYRVRUSA-N
MW416.50 g/mol
LogP-0.15
Rot. Bonds4

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

N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide (PubChem CID 11865880) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
PubChem CID11865880
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
SMILESCSCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)c4ccccc4)CN3C(=O)[C@H]21
InChIInChI=1S/C20H24N4O4S/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/h2-6,13-15,17H,7-11H2,1H3,(H,21,26)(H,22,27)/t13-,14-,15+,17-/m0/s1
InChIKeyWWHOOTYUIPYDBL-MPTYRVRUSA-N
XLogP-0.15
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3532943
N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3733495
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3744024
N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide
CID 3334015
N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
CID 11865960
3-chloro-4-fluoro-N-[(3S,7S,10R,12S)-4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865945
N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide
CID 4984065
N-[4-(3-fluorobenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-methoxybenzamide
CID 3876270
N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
CID 162801705
N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
CID 11865917
N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide
CID 3743516
N-[(3S,7S,10R,12S)-4-acetyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 11865976

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?
The IUPAC name of N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide (CID 11865880) is N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide is CSCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)c4ccccc4)CN3C(=O)[C@H]21.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?
The InChIKey is WWHOOTYUIPYDBL-MPTYRVRUSA-N. The full InChI is InChI=1S/C20H24N4O4S/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/h2-6,13-15,17H,7-11H2,1H3,(H,21,26)(H,22,27)/t13-,14-,15+,17-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide?
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide has a molecular weight of 416.50 g/mol, XLogP of -0.15, 4 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-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide is sourced from PubChem (CID 11865880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).