3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one

C20H21ClN4OS — CID 122197910

IUPAC3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one
SMILESCc1nc2ccc(NC3NC(C)CC(=O)N3Cc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C20H21ClN4OS/c1-12-9-19(26)25(11-14-3-5-15(21)6-4-14)20(22-12)24-16-7-8-17-18(10-16)27-13(2)23-17/h3-8,10,12,20,22,24H,9,11H2,1-2H3
InChIKeyAETVERLTZBGAMQ-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.36
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one

3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one (PubChem CID 122197910) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one
PubChem CID122197910
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one
SMILESCc1nc2ccc(NC3NC(C)CC(=O)N3Cc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C20H21ClN4OS/c1-12-9-19(26)25(11-14-3-5-15(21)6-4-14)20(22-12)24-16-7-8-17-18(10-16)27-13(2)23-17/h3-8,10,12,20,22,24H,9,11H2,1-2H3
InChIKeyAETVERLTZBGAMQ-UHFFFAOYSA-N
XLogP4.36
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one (CID 122197910) is 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one is Cc1nc2ccc(NC3NC(C)CC(=O)N3Cc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one?
The InChIKey is AETVERLTZBGAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-12-9-19(26)25(11-14-3-5-15(21)6-4-14)20(22-12)24-16-7-8-17-18(10-16)27-13(2)23-17/h3-8,10,12,20,22,24H,9,11H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one?
3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one has a molecular weight of 400.94 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3-diazinan-4-one is sourced from PubChem (CID 122197910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).