N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C25H29ClN4OS — CID 55595247

IUPACN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)N(C4CC4)C(C)c4ccc(Cl)cc4)CC3)c2c1C
InChIInChI=1S/C25H29ClN4OS/c1-15-17(3)32-24-22(15)23(27-14-28-24)29-12-10-19(11-13-29)25(31)30(21-8-9-21)16(2)18-4-6-20(26)7-5-18/h4-7,14,16,19,21H,8-13H2,1-3H3
InChIKeyWQARHRJVNADQKT-UHFFFAOYSA-N
MW469.05 g/mol
LogP5.93
Rot. Bonds5

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

N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 55595247) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID55595247
Molecular FormulaC25H29ClN4OS
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)N(C4CC4)C(C)c4ccc(Cl)cc4)CC3)c2c1C
InChIInChI=1S/C25H29ClN4OS/c1-15-17(3)32-24-22(15)23(27-14-28-24)29-12-10-19(11-13-29)25(31)30(21-8-9-21)16(2)18-4-6-20(26)7-5-18/h4-7,14,16,19,21H,8-13H2,1-3H3
InChIKeyWQARHRJVNADQKT-UHFFFAOYSA-N
XLogP5.93
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 55595247) is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1sc2ncnc(N3CCC(C(=O)N(C4CC4)C(C)c4ccc(Cl)cc4)CC3)c2c1C.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is WQARHRJVNADQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c1-15-17(3)32-24-22(15)23(27-14-28-24)29-12-10-19(11-13-29)25(31)30(21-8-9-21)16(2)18-4-6-20(26)7-5-18/h4-7,14,16,19,21H,8-13H2,1-3H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 469.05 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55595247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).