7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C21H17N3O3S2 — CID 126470169

IUPAC7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCSc1nc2sccn2c(=O)c1C(=O)NCc1ccccc1Oc1ccccc1
InChIInChI=1S/C21H17N3O3S2/c1-28-19-17(20(26)24-11-12-29-21(24)23-19)18(25)22-13-14-7-5-6-10-16(14)27-15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,22,25)
InChIKeyCQKDNOUXPNQQDW-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.20
Rot. Bonds6

About 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126470169) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126470169
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC Name7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCSc1nc2sccn2c(=O)c1C(=O)NCc1ccccc1Oc1ccccc1
InChIInChI=1S/C21H17N3O3S2/c1-28-19-17(20(26)24-11-12-29-21(24)23-19)18(25)22-13-14-7-5-6-10-16(14)27-15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,22,25)
InChIKeyCQKDNOUXPNQQDW-UHFFFAOYSA-N
XLogP4.20
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid
CID 14319826
N-cyclopropyl-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126471162
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126470388
3,4-dimethyl-6-oxo-N-[(2-phenoxyphenyl)methyl]-1H-pyridazine-5-carboxamide
CID 71936013
5-oxo-N-[[2-(phenoxymethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 46449981
2-hydroxy-N-[(2-methoxyphenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 135681072
7-ethylsulfanyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126469467
7-hydroxy-5-oxo-N-(pyridin-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 135853318
N-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32736162
7-hydroxy-5-oxo-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 135853317
6-phenoxyimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 43475881
N-[(2-phenoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 70978530

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126470169) is 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CSc1nc2sccn2c(=O)c1C(=O)NCc1ccccc1Oc1ccccc1.
What is the InChIKey of 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is CQKDNOUXPNQQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-28-19-17(20(26)24-11-12-29-21(24)23-19)18(25)22-13-14-7-5-6-10-16(14)27-15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,22,25).
What are the key properties of 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-5-oxo-N-[(2-phenoxyphenyl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126470169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).