4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H19N5O4S — CID 118757074

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccon2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H19N5O4S/c1-12-17-19(22-8-13-3-4-15-16(7-13)29-11-28-15)23-10-24-20(17)31-18(12)21(27)26(2)9-14-5-6-30-25-14/h3-7,10H,8-9,11H2,1-2H3,(H,22,23,24)
InChIKeyJOHFABZFVOSGLL-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.60
Rot. Bonds6

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

4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 118757074) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID118757074
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccon2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H19N5O4S/c1-12-17-19(22-8-13-3-4-15-16(7-13)29-11-28-15)23-10-24-20(17)31-18(12)21(27)26(2)9-14-5-6-30-25-14/h3-7,10H,8-9,11H2,1-2H3,(H,22,23,24)
InChIKeyJOHFABZFVOSGLL-UHFFFAOYSA-N
XLogP3.60
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(3-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26318634
4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26350020
4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26399930
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 25290052
4-[(2-methoxyphenyl)methylamino]-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26352092
N-benzyl-N,5-dimethyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42418902
N-butyl-4-[(2-methoxyphenyl)methylamino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42472593
2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010040
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26337682
4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26403096
2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide
CID 117085721

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 118757074) is 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)Cc2ccon2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JOHFABZFVOSGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-12-17-19(22-8-13-3-4-15-16(7-13)29-11-28-15)23-10-24-20(17)31-18(12)21(27)26(2)9-14-5-6-30-25-14/h3-7,10H,8-9,11H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118757074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).