3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide

C15H20F2N2OS — CID 142797628

IUPAC3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide
SMILESCc1cc([C@@H]2C[C@H]2N)c(C(=O)NC2CCC(F)(F)CC2)s1
InChIInChI=1S/C15H20F2N2OS/c1-8-6-11(10-7-12(10)18)13(21-8)14(20)19-9-2-4-15(16,17)5-3-9/h6,9-10,12H,2-5,7,18H2,1H3,(H,19,20)/t10-,12+/m0/s1
InChIKeyLJIHZZPFKMTUBJ-CMPLNLGQSA-N
MW314.40 g/mol
LogP3.18
Rot. Bonds3

About 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide

3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide (PubChem CID 142797628) has the molecular formula C15H20F2N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide
PubChem CID142797628
Molecular FormulaC15H20F2N2OS
Molecular Weight314.40 g/mol
Exact Mass314.13
IUPAC Name3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide
SMILESCc1cc([C@@H]2C[C@H]2N)c(C(=O)NC2CCC(F)(F)CC2)s1
InChIInChI=1S/C15H20F2N2OS/c1-8-6-11(10-7-12(10)18)13(21-8)14(20)19-9-2-4-15(16,17)5-3-9/h6,9-10,12H,2-5,7,18H2,1H3,(H,19,20)/t10-,12+/m0/s1
InChIKeyLJIHZZPFKMTUBJ-CMPLNLGQSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide?
The IUPAC name of 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide (CID 142797628) is 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide is Cc1cc([C@@H]2C[C@H]2N)c(C(=O)NC2CCC(F)(F)CC2)s1.
What is the InChIKey of 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide?
The InChIKey is LJIHZZPFKMTUBJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H20F2N2OS/c1-8-6-11(10-7-12(10)18)13(21-8)14(20)19-9-2-4-15(16,17)5-3-9/h6,9-10,12H,2-5,7,18H2,1H3,(H,19,20)/t10-,12+/m0/s1.
What are the key properties of 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide?
3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide has a molecular weight of 314.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-aminocyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 142797628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).