N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide

C25H21N3O4S2 — CID 46336504

IUPACN-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccccc1SCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21N3O4S2/c29-23-12-16(26-25-28(23)18-6-2-4-8-22(18)34-25)13-33-21-7-3-1-5-17(21)27-24(30)15-9-10-19-20(11-15)32-14-31-19/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,27,30)
InChIKeyFJCJWHMVYFYTBQ-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.91
Rot. Bonds5

About N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46336504) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46336504
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC NameN-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccccc1SCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21N3O4S2/c29-23-12-16(26-25-28(23)18-6-2-4-8-22(18)34-25)13-33-21-7-3-1-5-17(21)27-24(30)15-9-10-19-20(11-15)32-14-31-19/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,27,30)
InChIKeyFJCJWHMVYFYTBQ-UHFFFAOYSA-N
XLogP4.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 46636704
1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331936
4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336445
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate
CID 20946545
2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 8858806
2-(chloromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2534975
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(1,3-benzodioxole-5-carbonylamino)benzoate
CID 46343395
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
3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336416
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
CID 46336571

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 46336504) is N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccccc1SCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FJCJWHMVYFYTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c29-23-12-16(26-25-28(23)18-6-2-4-8-22(18)34-25)13-33-21-7-3-1-5-17(21)27-24(30)15-9-10-19-20(11-15)32-14-31-19/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,27,30).
What are the key properties of N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46336504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).