5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide

C21H24ClFN4O3S — CID 55873918

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCNC(=O)CN1CCC(NC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)CC1
InChIInChI=1S/C21H24ClFN4O3S/c1-12-9-18(26-20(29)15-4-3-13(23)10-16(15)22)31-19(12)21(30)25-14-5-7-27(8-6-14)11-17(28)24-2/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyJXZAODUVEVKXBV-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.04
Rot. Bonds6

About 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 55873918) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide
PubChem CID55873918
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCNC(=O)CN1CCC(NC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)CC1
InChIInChI=1S/C21H24ClFN4O3S/c1-12-9-18(26-20(29)15-4-3-13(23)10-16(15)22)31-19(12)21(30)25-14-5-7-27(8-6-14)11-17(28)24-2/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyJXZAODUVEVKXBV-UHFFFAOYSA-N
XLogP3.04
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide (CID 55873918) is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide is CNC(=O)CN1CCC(NC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)CC1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is JXZAODUVEVKXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3S/c1-12-9-18(26-20(29)15-4-3-13(23)10-16(15)22)31-19(12)21(30)25-14-5-7-27(8-6-14)11-17(28)24-2/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,24,28)(H,25,30)(H,26,29).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55873918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).