4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione

C22H22N4O3S — CID 142739037

IUPAC4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione
SMILESCOc1ccc(CNc2nc3c(s2)C(=O)N(C)CC(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H22N4O3S/c1-25-14-18(27)26(13-16-6-4-3-5-7-16)20-19(21(25)28)30-22(24-20)23-12-15-8-10-17(29-2)11-9-15/h3-11H,12-14H2,1-2H3,(H,23,24)
InChIKeyVMQOPFBTQZFHML-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.38
Rot. Bonds6

About 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione

4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione (PubChem CID 142739037) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione.

Molecular Properties

Compound Name4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione
PubChem CID142739037
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione
SMILESCOc1ccc(CNc2nc3c(s2)C(=O)N(C)CC(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H22N4O3S/c1-25-14-18(27)26(13-16-6-4-3-5-7-16)20-19(21(25)28)30-22(24-20)23-12-15-8-10-17(29-2)11-9-15/h3-11H,12-14H2,1-2H3,(H,23,24)
InChIKeyVMQOPFBTQZFHML-UHFFFAOYSA-N
XLogP3.38
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione?
The IUPAC name of 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione (CID 142739037) is 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione.
What is the SMILES notation for 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione?
The canonical SMILES for 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione is COc1ccc(CNc2nc3c(s2)C(=O)N(C)CC(=O)N3Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione?
The InChIKey is VMQOPFBTQZFHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-25-14-18(27)26(13-16-6-4-3-5-7-16)20-19(21(25)28)30-22(24-20)23-12-15-8-10-17(29-2)11-9-15/h3-11H,12-14H2,1-2H3,(H,23,24).
What are the key properties of 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione?
4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione has a molecular weight of 422.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(4-methoxyphenyl)methylamino]-7-methyl-6H-[1,3]thiazolo[4,5-e][1,4]diazepine-5,8-dione is sourced from PubChem (CID 142739037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).