N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide

C22H25BrN4OS — CID 47071366

IUPACN-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
SMILESCc1cc(Br)ccc1N(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C22H25BrN4OS/c1-13-11-17(23)5-6-18(13)26(4)22(28)16-7-9-27(10-8-16)20-19-14(2)15(3)29-21(19)25-12-24-20/h5-6,11-12,16H,7-10H2,1-4H3
InChIKeyNPSAYMXFKSBPKA-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.26
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide

N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide (PubChem CID 47071366) has the molecular formula C22H25BrN4OS and a molecular weight of 473.44 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
PubChem CID47071366
Molecular FormulaC22H25BrN4OS
Molecular Weight473.44 g/mol
Exact Mass472.09
IUPAC NameN-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
SMILESCc1cc(Br)ccc1N(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C22H25BrN4OS/c1-13-11-17(23)5-6-18(13)26(4)22(28)16-7-9-27(10-8-16)20-19-14(2)15(3)29-21(19)25-12-24-20/h5-6,11-12,16H,7-10H2,1-4H3
InChIKeyNPSAYMXFKSBPKA-UHFFFAOYSA-N
XLogP5.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-N-phenylpiperidine-4-carboxamide
CID 41466549
N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 55375928
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 55602131
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55595247
N'-[2-(4-bromophenoxy)acetyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbohydrazide
CID 24979393
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981
N-[1-(4-bromophenyl)propyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 134061206
4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80670146
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide
CID 45354369
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
[2-(dimethylamino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606773
N-[2-(dimethylamino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 17415814

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide (CID 47071366) is N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide is Cc1cc(Br)ccc1N(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
The InChIKey is NPSAYMXFKSBPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4OS/c1-13-11-17(23)5-6-18(13)26(4)22(28)16-7-9-27(10-8-16)20-19-14(2)15(3)29-21(19)25-12-24-20/h5-6,11-12,16H,7-10H2,1-4H3.
What are the key properties of N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide has a molecular weight of 473.44 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 47071366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).