N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C20H21N3O2S2 — CID 92650514

IUPACN-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1ccc([C@@H](C)NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc1
InChIInChI=1S/C20H21N3O2S2/c1-12(13-7-9-14(26-2)10-8-13)22-18(24)15-11-21-20-23(19(15)25)16-5-3-4-6-17(16)27-20/h7-12H,3-6H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyAASWASJDKHDEOB-GFCCVEGCSA-N
MW399.54 g/mol
LogP3.85
Rot. Bonds4

About N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 92650514) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID92650514
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCSc1ccc([C@@H](C)NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc1
InChIInChI=1S/C20H21N3O2S2/c1-12(13-7-9-14(26-2)10-8-13)22-18(24)15-11-21-20-23(19(15)25)16-5-3-4-6-17(16)27-20/h7-12H,3-6H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyAASWASJDKHDEOB-GFCCVEGCSA-N
XLogP3.85
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 92650514) is N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CSc1ccc([C@@H](C)NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is AASWASJDKHDEOB-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-12(13-7-9-14(26-2)10-8-13)22-18(24)15-11-21-20-23(19(15)25)16-5-3-4-6-17(16)27-20/h7-12H,3-6H2,1-2H3,(H,22,24)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 92650514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).