2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide

C23H20ClN5O3S — CID 108799364

IUPAC2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1nc2ccc(CN3CCOCC3)cc2s1)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H20ClN5O3S/c24-16-4-2-15(3-5-16)20-25-12-17(21(30)27-20)22(31)28-23-26-18-6-1-14(11-19(18)33-23)13-29-7-9-32-10-8-29/h1-6,11-12H,7-10,13H2,(H,25,27,30)(H,26,28,31)
InChIKeyOQJCCEBEOORELO-UHFFFAOYSA-N
MW481.97 g/mol
LogP3.78
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide

2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 108799364) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID108799364
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1nc2ccc(CN3CCOCC3)cc2s1)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H20ClN5O3S/c24-16-4-2-15(3-5-16)20-25-12-17(21(30)27-20)22(31)28-23-26-18-6-1-14(11-19(18)33-23)13-29-7-9-32-10-8-29/h1-6,11-12H,7-10,13H2,(H,25,27,30)(H,26,28,31)
InChIKeyOQJCCEBEOORELO-UHFFFAOYSA-N
XLogP3.78
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-difluoro-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108740915
2-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786227
3-ethoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108740861
3,4,5-trimethoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108763385
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 108763411
2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate
CID 108740850
2-methoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740900
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 108763394
2-(4-methylphenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740895
4-(1,3-dioxoisoindol-2-yl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
CID 108763424
2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 108809616
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 108740790

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 108799364) is 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is O=C(Nc1nc2ccc(CN3CCOCC3)cc2s1)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is OQJCCEBEOORELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c24-16-4-2-15(3-5-16)20-25-12-17(21(30)27-20)22(31)28-23-26-18-6-1-14(11-19(18)33-23)13-29-7-9-32-10-8-29/h1-6,11-12H,7-10,13H2,(H,25,27,30)(H,26,28,31).
What are the key properties of 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 481.97 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 108799364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).