6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one

C19H25ClN4O4S — CID 129112779

IUPAC6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one
SMILESCCCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)S(=O)N2C
InChIInChI=1S/C19H25ClN4O4S/c1-3-4-12-28-19-21-17-16(23(19)13-14-6-8-15(20)9-7-14)18(26)24(10-5-11-25)29(27)22(17)2/h6-9,25H,3-5,10-13H2,1-2H3
InChIKeySMLRRLZMXUAABU-UHFFFAOYSA-N
MW440.95 g/mol
LogP2.62
Rot. Bonds9

About 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one

6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one (PubChem CID 129112779) has the molecular formula C19H25ClN4O4S and a molecular weight of 440.95 g/mol. Its IUPAC name is 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one.

Molecular Properties

Compound Name6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one
PubChem CID129112779
Molecular FormulaC19H25ClN4O4S
Molecular Weight440.95 g/mol
Exact Mass440.13
IUPAC Name6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one
SMILESCCCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)S(=O)N2C
InChIInChI=1S/C19H25ClN4O4S/c1-3-4-12-28-19-21-17-16(23(19)13-14-6-8-15(20)9-7-14)18(26)24(10-5-11-25)29(27)22(17)2/h6-9,25H,3-5,10-13H2,1-2H3
InChIKeySMLRRLZMXUAABU-UHFFFAOYSA-N
XLogP2.62
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one?
The IUPAC name of 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one (CID 129112779) is 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one.
What is the SMILES notation for 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one?
The canonical SMILES for 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one is CCCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)S(=O)N2C.
What is the InChIKey of 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one?
The InChIKey is SMLRRLZMXUAABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4S/c1-3-4-12-28-19-21-17-16(23(19)13-14-6-8-15(20)9-7-14)18(26)24(10-5-11-25)29(27)22(17)2/h6-9,25H,3-5,10-13H2,1-2H3.
What are the key properties of 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one?
6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one has a molecular weight of 440.95 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-2-oxoimidazo[4,5-c][1,2,6]thiadiazin-4-one is sourced from PubChem (CID 129112779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).