CID 134788645

C22H26N4O4S — CID 134788645

IUPAC—
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C22H26N4O4S/c1-5-20-23-19-11-13-26(31(27,28)22-14(2)25-30-15(22)3)12-10-18(19)21(24-20)16-6-8-17(29-4)9-7-16/h6-9H,5,10-13H2,1-4H3
InChIKeyBKPVBODHXZPZGN-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.32
Rot. Bonds5

About CID 134788645

CID 134788645 (PubChem CID 134788645) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol.

Molecular Properties

Compound NameCID 134788645
PubChem CID134788645
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name—
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C22H26N4O4S/c1-5-20-23-19-11-13-26(31(27,28)22-14(2)25-30-15(22)3)12-10-18(19)21(24-20)16-6-8-17(29-4)9-7-16/h6-9H,5,10-13H2,1-4H3
InChIKeyBKPVBODHXZPZGN-UHFFFAOYSA-N
XLogP3.32
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 134794683
CID 134794683
CID 134793184
CID 134793184
1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134789525
CID 134791539
CID 134791539
CID 134800585
CID 134800585
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 134794583
4-(4-chlorophenyl)-2-ethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134791727
3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole
CID 154708659
4-chloro-2-ethyl-6-(4-methoxyphenyl)-5-methylpyrimidine
CID 80975849
4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134792624
4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
CID 137299145
2,3-bis(4-methoxyphenyl)-5,6-dimethylpyrazine
CID 14100167

Frequently Asked Questions

What is the IUPAC name of CID 134788645?
The IUPAC name of CID 134788645 (CID 134788645) is not available.
What is the SMILES notation for CID 134788645?
The canonical SMILES for CID 134788645 is CCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN([S+](=O)([O-])c1c(C)noc1C)CC2.
What is the InChIKey of CID 134788645?
The InChIKey is BKPVBODHXZPZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-5-20-23-19-11-13-26(31(27,28)22-14(2)25-30-15(22)3)12-10-18(19)21(24-20)16-6-8-17(29-4)9-7-16/h6-9H,5,10-13H2,1-4H3.
What are the key properties of CID 134788645?
CID 134788645 has a molecular weight of 442.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788645 is sourced from PubChem (CID 134788645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).