(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone

C23H23N3OS — CID 73349532

IUPAC(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone
SMILESCC1=C(C(=O)N2CCCCC2)C(c2ccccc2)N2C(=N1)Sc1ccccc12
InChIInChI=1S/C23H23N3OS/c1-16-20(22(27)25-14-8-3-9-15-25)21(17-10-4-2-5-11-17)26-18-12-6-7-13-19(18)28-23(26)24-16/h2,4-7,10-13,21H,3,8-9,14-15H2,1H3
InChIKeyHYBVKFVJOPIFPL-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.00
Rot. Bonds2

About (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone

(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone (PubChem CID 73349532) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone
PubChem CID73349532
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone
SMILESCC1=C(C(=O)N2CCCCC2)C(c2ccccc2)N2C(=N1)Sc1ccccc12
InChIInChI=1S/C23H23N3OS/c1-16-20(22(27)25-14-8-3-9-15-25)21(17-10-4-2-5-11-17)26-18-12-6-7-13-19(18)28-23(26)24-16/h2,4-7,10-13,21H,3,8-9,14-15H2,1H3
InChIKeyHYBVKFVJOPIFPL-UHFFFAOYSA-N
XLogP5.00
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 230754
N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide
CID 155512680
N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 155569209
1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190923
4-Phenyl-2H-pyrimido(2,1-B)(1,3)benzothiazol-2-one
CID 10084936
(3Z)-3-[4-oxo-2-(piperidin-1-yl)-1,3-thiazol-5(4H)-ylidene]-1-propyl-1,3-dihydro-2H-indol-2-one
CID 659003
2-(methylsulfanyl)-3-phenyl-7-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1882765
(3Z)-1-ethyl-3-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5(4H)-ylidene)-1,3-dihydro-2H-indol-2-one
CID 3241647
(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 73351085
12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726551
3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726552
3,3-dimethyl-12-[2-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726553

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone (CID 73349532) is (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone is CC1=C(C(=O)N2CCCCC2)C(c2ccccc2)N2C(=N1)Sc1ccccc12.
What is the InChIKey of (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is HYBVKFVJOPIFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-16-20(22(27)25-14-8-3-9-15-25)21(17-10-4-2-5-11-17)26-18-12-6-7-13-19(18)28-23(26)24-16/h2,4-7,10-13,21H,3,8-9,14-15H2,1H3.
What are the key properties of (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone?
(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 389.52 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 73349532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).