N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide

C19H25N3O4S2 — CID 8576839

IUPACN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
SMILESCC[C@H](C)N(C(=O)Cn1cnc2sc3c(c2c1=O)CCC3)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S2/c1-3-12(2)22(13-7-8-28(25,26)10-13)16(23)9-21-11-20-18-17(19(21)24)14-5-4-6-15(14)27-18/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyPNESTDUDHWTZTI-QWHCGFSZSA-N
MW423.56 g/mol
LogP1.76
Rot. Bonds5

About N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide

N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (PubChem CID 8576839) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
PubChem CID8576839
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
SMILESCC[C@H](C)N(C(=O)Cn1cnc2sc3c(c2c1=O)CCC3)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S2/c1-3-12(2)22(13-7-8-28(25,26)10-13)16(23)9-21-11-20-18-17(19(21)24)14-5-4-6-15(14)27-18/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyPNESTDUDHWTZTI-QWHCGFSZSA-N
XLogP1.76
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide with MolForge

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Related Compounds

N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7703244
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112795236
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4817737
N-cyclopropyl-N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 47499287
N-butan-2-yl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195218
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573508
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7629893
N-[(1S)-1-cyclopropylethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573592
11-(3,3-dimethyl-2-oxobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7885794
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
N-[(2S)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630091
N-[(2R)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630089

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (CID 8576839) is N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is CC[C@H](C)N(C(=O)Cn1cnc2sc3c(c2c1=O)CCC3)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The InChIKey is PNESTDUDHWTZTI-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-3-12(2)22(13-7-8-28(25,26)10-13)16(23)9-21-11-20-18-17(19(21)24)14-5-4-6-15(14)27-18/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide has a molecular weight of 423.56 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is sourced from PubChem (CID 8576839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).