4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide

C28H29N3O3S — CID 46258509

IUPAC4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)cc1
InChIInChI=1S/C28H29N3O3S/c1-28(2,3)19-13-11-18(12-14-19)26(33)29-20-7-6-8-22(15-20)34-17-21-16-25(32)31-23-9-4-5-10-24(23)35-27(31)30-21/h6-8,11-16H,4-5,9-10,17H2,1-3H3,(H,29,33)
InChIKeyBQBJVUCQYCKSEJ-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.76
Rot. Bonds5

About 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide

4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide (PubChem CID 46258509) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide
PubChem CID46258509
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)cc1
InChIInChI=1S/C28H29N3O3S/c1-28(2,3)19-13-11-18(12-14-19)26(33)29-20-7-6-8-22(15-20)34-17-21-16-25(32)31-23-9-4-5-10-24(23)35-27(31)30-21/h6-8,11-16H,4-5,9-10,17H2,1-3H3,(H,29,33)
InChIKeyBQBJVUCQYCKSEJ-UHFFFAOYSA-N
XLogP5.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide
CID 20874361
4-methyl-N-[3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
CID 46258458
N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-4-methylbenzamide
CID 46258496
4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile
CID 8858504
N-[5-methyl-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxyacetamide
CID 53030413
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 4-(3-methylbutanoylamino)benzoate
CID 46343564
4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
CID 46258534
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate
CID 20946531
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate
CID 20946545
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate
CID 20946532
N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46258357
4-tert-butyl-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079565

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide (CID 46258509) is 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide?
The InChIKey is BQBJVUCQYCKSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-28(2,3)19-13-11-18(12-14-19)26(33)29-20-7-6-8-22(15-20)34-17-21-16-25(32)31-23-9-4-5-10-24(23)35-27(31)30-21/h6-8,11-16H,4-5,9-10,17H2,1-3H3,(H,29,33).
What are the key properties of 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide?
4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide has a molecular weight of 487.63 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzamide is sourced from PubChem (CID 46258509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).