N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C21H23ClN4O2S — CID 30274478

IUPACN-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-12-13(2)29-21-18(12)19(23-11-24-21)26-8-6-14(7-9-26)20(27)25-15-4-5-17(28-3)16(22)10-15/h4-5,10-11,14H,6-9H2,1-3H3,(H,25,27)
InChIKeyJRMTZBBEPDZRNO-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.83
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 30274478) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID30274478
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-12-13(2)29-21-18(12)19(23-11-24-21)26-8-6-14(7-9-26)20(27)25-15-4-5-17(28-3)16(22)10-15/h4-5,10-11,14H,6-9H2,1-3H3,(H,25,27)
InChIKeyJRMTZBBEPDZRNO-UHFFFAOYSA-N
XLogP4.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
N-(3-chloro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carboxamide
CID 155538729
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 30270407
N-(3-chloro-4-methoxyphenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170445
N-(3-chloro-4-methoxyphenyl)-1-(2-methylthieno[3,2-c]pyridin-4-yl)piperidine-4-carboxamide
CID 155566952
N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 38748570
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 26448184
1-(3-bromo-2-pyridinyl)-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 155546978
N-(3-chloro-4-methoxyphenyl)-1-[3-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidine-4-carboxamide
CID 46333880
N-(3-chloro-4-methoxyphenyl)-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxamide
CID 155537366
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-[2-(4-methoxyphenoxy)acetyl]piperidine-4-carbohydrazide
CID 25162448

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 30274478) is N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is JRMTZBBEPDZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-12-13(2)29-21-18(12)19(23-11-24-21)26-8-6-14(7-9-26)20(27)25-15-4-5-17(28-3)16(22)10-15/h4-5,10-11,14H,6-9H2,1-3H3,(H,25,27).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 430.96 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 30274478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).