N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

C19H18N6O3S2 — CID 136782664

IUPACN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)c3cc(=O)[nH]c(CSC)n3)sc2c1
InChIInChI=1S/C19H18N6O3S2/c1-10-6-16(23-18(27)13-8-17(26)22-15(20-13)9-29-3)25(24-10)19-21-12-5-4-11(28-2)7-14(12)30-19/h4-8H,9H2,1-3H3,(H,23,27)(H,20,22,26)
InChIKeyLEVSEWPJCYMPCL-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.00
Rot. Bonds6

About N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136782664) has the molecular formula C19H18N6O3S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136782664
Molecular FormulaC19H18N6O3S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)c3cc(=O)[nH]c(CSC)n3)sc2c1
InChIInChI=1S/C19H18N6O3S2/c1-10-6-16(23-18(27)13-8-17(26)22-15(20-13)9-29-3)25(24-10)19-21-12-5-4-11(28-2)7-14(12)30-19/h4-8H,9H2,1-3H3,(H,23,27)(H,20,22,26)
InChIKeyLEVSEWPJCYMPCL-UHFFFAOYSA-N
XLogP3.00
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108755100
4-(dimethylamino)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378409
2-fluoro-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378406
2-chloro-6-fluoro-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 108731525
4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide
CID 108731585
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(4-methylphenoxy)propanamide
CID 108811254
1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea
CID 108781258
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
CID 27378401
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
CID 108731523
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide
CID 108755088
(Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108755058
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-phenylimidazo[1,2-a]pyridine-7-carboxamide
CID 108810627

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136782664) is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)c3cc(=O)[nH]c(CSC)n3)sc2c1.
What is the InChIKey of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is LEVSEWPJCYMPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S2/c1-10-6-16(23-18(27)13-8-17(26)22-15(20-13)9-29-3)25(24-10)19-21-12-5-4-11(28-2)7-14(12)30-19/h4-8H,9H2,1-3H3,(H,23,27)(H,20,22,26).
What are the key properties of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 442.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136782664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).