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

C22H24N4O3S — CID 3525643

IUPACN-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCO4)sc2n1
InChIInChI=1S/C22H24N4O3S/c1-12-6-8-26(9-7-12)20-18-13(2)19(30-22(18)24-14(3)23-20)21(27)25-15-4-5-16-17(10-15)29-11-28-16/h4-5,10,12H,6-9,11H2,1-3H3,(H,25,27)
InChIKeyHJZJYHAGAJDYMN-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.53
Rot. Bonds3

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

N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3525643) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3525643
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCO4)sc2n1
InChIInChI=1S/C22H24N4O3S/c1-12-6-8-26(9-7-12)20-18-13(2)19(30-22(18)24-14(3)23-20)21(27)25-15-4-5-16-17(10-15)29-11-28-16/h4-5,10,12H,6-9,11H2,1-3H3,(H,25,27)
InChIKeyHJZJYHAGAJDYMN-UHFFFAOYSA-N
XLogP4.53
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3525643) is N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc4c(c3)OCO4)sc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HJZJYHAGAJDYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-12-6-8-26(9-7-12)20-18-13(2)19(30-22(18)24-14(3)23-20)21(27)25-15-4-5-16-17(10-15)29-11-28-16/h4-5,10,12H,6-9,11H2,1-3H3,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3525643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).