CID 134794683

C21H23ClN4O3S — CID 134794683

IUPAC—
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C21H23ClN4O3S/c1-4-19-23-18-10-12-26(30(27,28)21-13(2)25-29-14(21)3)11-9-17(18)20(24-19)15-5-7-16(22)8-6-15/h5-8H,4,9-12H2,1-3H3
InChIKeyAWKOTMABZDJKAI-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.97
Rot. Bonds4

About CID 134794683

CID 134794683 (PubChem CID 134794683) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol.

Molecular Properties

Compound NameCID 134794683
PubChem CID134794683
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name—
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN([S+](=O)([O-])c1c(C)noc1C)CC2
InChIInChI=1S/C21H23ClN4O3S/c1-4-19-23-18-10-12-26(30(27,28)21-13(2)25-29-14(21)3)11-9-17(18)20(24-19)15-5-7-16(22)8-6-15/h5-8H,4,9-12H2,1-3H3
InChIKeyAWKOTMABZDJKAI-UHFFFAOYSA-N
XLogP3.97
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 134788645
CID 134788645
4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134792624
4-(4-chlorophenyl)-2-ethyl-6-(3-methylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134795073
CID 134798837
CID 134798837
CID 134795097
CID 134795097
CID 134788690
CID 134788690
4-(4-chlorophenyl)-2-ethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134791727
1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridin-2-ylethanone
CID 134792898
CID 134793184
CID 134793184
4-chloro-6-(4-chlorophenyl)-2-ethyl-5-methylpyrimidine
CID 80974653
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
CID 134790942
4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
CID 137299145

Frequently Asked Questions

What is the IUPAC name of CID 134794683?
The IUPAC name of CID 134794683 (CID 134794683) is not available.
What is the SMILES notation for CID 134794683?
The canonical SMILES for CID 134794683 is CCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN([S+](=O)([O-])c1c(C)noc1C)CC2.
What is the InChIKey of CID 134794683?
The InChIKey is AWKOTMABZDJKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-4-19-23-18-10-12-26(30(27,28)21-13(2)25-29-14(21)3)11-9-17(18)20(24-19)15-5-7-16(22)8-6-15/h5-8H,4,9-12H2,1-3H3.
What are the key properties of CID 134794683?
CID 134794683 has a molecular weight of 446.96 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794683 is sourced from PubChem (CID 134794683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).