1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one

C22H23N3OS — CID 122190935

IUPAC1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N3OS/c1-5-18(26)20-14(2)23-22-25(17-8-6-7-9-19(17)27-22)21(20)15-10-12-16(13-11-15)24(3)4/h6-13,21H,5H2,1-4H3
InChIKeyOFHCBEVFAYMYJO-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.03
Rot. Bonds4

About 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one

1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (PubChem CID 122190935) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
PubChem CID122190935
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N3OS/c1-5-18(26)20-14(2)23-22-25(17-8-6-7-9-19(17)27-22)21(20)15-10-12-16(13-11-15)24(3)4/h6-13,21H,5H2,1-4H3
InChIKeyOFHCBEVFAYMYJO-UHFFFAOYSA-N
XLogP5.03
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The IUPAC name of 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (CID 122190935) is 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The InChIKey is OFHCBEVFAYMYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-5-18(26)20-14(2)23-22-25(17-8-6-7-9-19(17)27-22)21(20)15-10-12-16(13-11-15)24(3)4/h6-13,21H,5H2,1-4H3.
What are the key properties of 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one has a molecular weight of 377.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is sourced from PubChem (CID 122190935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).