3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide

C22H19F3N4O2S2 — CID 16619248

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1sc2ncn(CCC(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)c(=O)c2c1C
InChIInChI=1S/C22H19F3N4O2S2/c1-12-13(2)32-19-18(12)20(31)29(11-27-19)7-6-17(30)28-21-26-10-16(33-21)9-14-4-3-5-15(8-14)22(23,24)25/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,26,28,30)
InChIKeyRJHKCQCIWKBYAO-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.17
Rot. Bonds6

About 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 16619248) has the molecular formula C22H19F3N4O2S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID16619248
Molecular FormulaC22H19F3N4O2S2
Molecular Weight492.55 g/mol
Exact Mass492.09
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1sc2ncn(CCC(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)c(=O)c2c1C
InChIInChI=1S/C22H19F3N4O2S2/c1-12-13(2)32-19-18(12)20(31)29(11-27-19)7-6-17(30)28-21-26-10-16(33-21)9-14-4-3-5-15(8-14)22(23,24)25/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,26,28,30)
InChIKeyRJHKCQCIWKBYAO-UHFFFAOYSA-N
XLogP5.17
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55614086
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55510401
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 16618952
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 24573134
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 16618914
2-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 51328951
4-oxo-4-phenyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 37038090
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 126478726
3-amino-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119698306
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
N-(5-benzyl-1,3-thiazol-2-yl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 17427156
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 30291534

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide (CID 16619248) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide is Cc1sc2ncn(CCC(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is RJHKCQCIWKBYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S2/c1-12-13(2)32-19-18(12)20(31)29(11-27-19)7-6-17(30)28-21-26-10-16(33-21)9-14-4-3-5-15(8-14)22(23,24)25/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,26,28,30).
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 492.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 16619248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).