2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C23H25N5OS2 — CID 23990174

IUPAC2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3nc4c(C)cccc4s3)sc2n1
InChIInChI=1S/C23H25N5OS2/c1-12-8-10-28(11-9-12)20-17-14(3)19(31-22(17)25-15(4)24-20)21(29)27-23-26-18-13(2)6-5-7-16(18)30-23/h5-7,12H,8-11H2,1-4H3,(H,26,27,29)
InChIKeyRNYUPJVGTPWSRA-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.71
Rot. Bonds3

About 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 23990174) has the molecular formula C23H25N5OS2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID23990174
Molecular FormulaC23H25N5OS2
Molecular Weight451.62 g/mol
Exact Mass451.15
IUPAC Name2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3nc4c(C)cccc4s3)sc2n1
InChIInChI=1S/C23H25N5OS2/c1-12-8-10-28(11-9-12)20-17-14(3)19(31-22(17)25-15(4)24-20)21(29)27-23-26-18-13(2)6-5-7-16(18)30-23/h5-7,12H,8-11H2,1-4H3,(H,26,27,29)
InChIKeyRNYUPJVGTPWSRA-UHFFFAOYSA-N
XLogP5.71
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 23990174) is 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3nc4c(C)cccc4s3)sc2n1.
What is the InChIKey of 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RNYUPJVGTPWSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS2/c1-12-8-10-28(11-9-12)20-17-14(3)19(31-22(17)25-15(4)24-20)21(29)27-23-26-18-13(2)6-5-7-16(18)30-23/h5-7,12H,8-11H2,1-4H3,(H,26,27,29).
What are the key properties of 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 23990174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).