CID 168751064

C20H23N4O3S- — CID 168751064

IUPAC—
SMILESCC1(C)COc2c(/[S-](=O)=N/C(=O)Nc3c4c(cc5c3CC5)CCC4)cnn2C1
InChIInChI=1S/C20H23N4O3S/c1-20(2)10-24-18(27-11-20)16(9-21-24)28(26)23-19(25)22-17-14-5-3-4-12(14)8-13-6-7-15(13)17/h8-9H,3-7,10-11H2,1-2H3,(H,22,25)/q-1
InChIKeySNPQFDDDLMNHET-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.63
Rot. Bonds2

About CID 168751064

CID 168751064 (PubChem CID 168751064) has the molecular formula C20H23N4O3S- and a molecular weight of 399.50 g/mol.

Molecular Properties

Compound NameCID 168751064
PubChem CID168751064
Molecular FormulaC20H23N4O3S-
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name—
SMILESCC1(C)COc2c(/[S-](=O)=N/C(=O)Nc3c4c(cc5c3CC5)CCC4)cnn2C1
InChIInChI=1S/C20H23N4O3S/c1-20(2)10-24-18(27-11-20)16(9-21-24)28(26)23-19(25)22-17-14-5-3-4-12(14)8-13-6-7-15(13)17/h8-9H,3-7,10-11H2,1-2H3,(H,22,25)/q-1
InChIKeySNPQFDDDLMNHET-UHFFFAOYSA-N
XLogP3.63
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369851
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)urea
CID 146610963
1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369726
1-[amino-[(6R)-6-fluoro-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165369952
1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165369866
1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea
CID 174049813
1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370214
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2,6-difluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370245
1-[amino-[2-methyl-2-(methylaminomethyl)-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165369624
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 167303999
6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-ol
CID 121208345
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea
CID 165370075

Frequently Asked Questions

What is the IUPAC name of CID 168751064?
The IUPAC name of CID 168751064 (CID 168751064) is not available.
What is the SMILES notation for CID 168751064?
The canonical SMILES for CID 168751064 is CC1(C)COc2c(/[S-](=O)=N/C(=O)Nc3c4c(cc5c3CC5)CCC4)cnn2C1.
What is the InChIKey of CID 168751064?
The InChIKey is SNPQFDDDLMNHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4O3S/c1-20(2)10-24-18(27-11-20)16(9-21-24)28(26)23-19(25)22-17-14-5-3-4-12(14)8-13-6-7-15(13)17/h8-9H,3-7,10-11H2,1-2H3,(H,22,25)/q-1.
What are the key properties of CID 168751064?
CID 168751064 has a molecular weight of 399.50 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168751064 is sourced from PubChem (CID 168751064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).