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

C22H30N4OS — CID 3323283

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)sc2ncnc(N3CCCCC3C)c12
InChIInChI=1S/C22H30N4OS/c1-15-8-6-7-13-26(15)20-18-16(2)19(28-22(18)25-14-24-20)21(27)23-12-11-17-9-4-3-5-10-17/h9,14-15H,3-8,10-13H2,1-2H3,(H,23,27)
InChIKeySUQOHCLEJHCQOD-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.00
Rot. Bonds5

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

N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3323283) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3323283
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCC2=CCCCC2)sc2ncnc(N3CCCCC3C)c12
InChIInChI=1S/C22H30N4OS/c1-15-8-6-7-13-26(15)20-18-16(2)19(28-22(18)25-14-24-20)21(27)23-12-11-17-9-4-3-5-10-17/h9,14-15H,3-8,10-13H2,1-2H3,(H,23,27)
InChIKeySUQOHCLEJHCQOD-UHFFFAOYSA-N
XLogP5.00
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3323283) is N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCC2=CCCCC2)sc2ncnc(N3CCCCC3C)c12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SUQOHCLEJHCQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-15-8-6-7-13-26(15)20-18-16(2)19(28-22(18)25-14-24-20)21(27)23-12-11-17-9-4-3-5-10-17/h9,14-15H,3-8,10-13H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3323283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).