5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide

C21H31F2N3OS — CID 118432777

IUPAC5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide
SMILESCc1sc(C2CC2NC2CCC(N)CC2)cc1C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C21H31F2N3OS/c1-12-16(20(27)26-15-6-8-21(22,23)9-7-15)11-19(28-12)17-10-18(17)25-14-4-2-13(24)3-5-14/h11,13-15,17-18,25H,2-10,24H2,1H3,(H,26,27)
InChIKeyQWTXODXGMAJJCF-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.08
Rot. Bonds5

About 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide

5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide (PubChem CID 118432777) has the molecular formula C21H31F2N3OS and a molecular weight of 411.56 g/mol. Its IUPAC name is 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide
PubChem CID118432777
Molecular FormulaC21H31F2N3OS
Molecular Weight411.56 g/mol
Exact Mass411.22
IUPAC Name5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide
SMILESCc1sc(C2CC2NC2CCC(N)CC2)cc1C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C21H31F2N3OS/c1-12-16(20(27)26-15-6-8-21(22,23)9-7-15)11-19(28-12)17-10-18(17)25-14-4-2-13(24)3-5-14/h11,13-15,17-18,25H,2-10,24H2,1H3,(H,26,27)
InChIKeyQWTXODXGMAJJCF-UHFFFAOYSA-N
XLogP4.08
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide with MolForge

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Related Compounds

Thiophene derivative, 3d
CID 15984018
Thiophene derivative, 3b
CID 25023796
Thiophene derivative, 3e
CID 25023798
N-(cyclohexylmethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 25023800
N-[2-(4-fluorophenyl)ethyl]-5-methyl-2-thiophenecarboxamide
CID 1247475
5-methyl-N-(4-methylcyclohexyl)thiophene-2-carboxamide
CID 18157799
N-(4-methylcyclohexyl)-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide
CID 24979973
N-isopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 687094
N-(3,3-diphenylpropyl)thiophene-2-carboxamide
CID 673384
5-methyl-N-(3-phenylpropyl)thiophene-2-carboxamide
CID 2225360
N-(3,3-diphenylpropyl)-3-methylthiophene-2-carboxamide
CID 2530538
N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2570016

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide?
The IUPAC name of 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide (CID 118432777) is 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide?
The canonical SMILES for 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide is Cc1sc(C2CC2NC2CCC(N)CC2)cc1C(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide?
The InChIKey is QWTXODXGMAJJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3OS/c1-12-16(20(27)26-15-6-8-21(22,23)9-7-15)11-19(28-12)17-10-18(17)25-14-4-2-13(24)3-5-14/h11,13-15,17-18,25H,2-10,24H2,1H3,(H,26,27).
What are the key properties of 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide?
5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide has a molecular weight of 411.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-aminocyclohexyl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide is sourced from PubChem (CID 118432777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).