5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide

C22H31F2N3OS — CID 118433088

IUPAC5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1csc([C@@H]2C[C@H]2NC2CCN(C3CC3)CC2)c1
InChIInChI=1S/C22H31F2N3OS/c23-22(24)7-3-15(4-8-22)26-21(28)14-11-20(29-13-14)18-12-19(18)25-16-5-9-27(10-6-16)17-1-2-17/h11,13,15-19,25H,1-10,12H2,(H,26,28)/t18-,19-/m1/s1
InChIKeyADFFNMQJIOFJQF-RTBURBONSA-N
MW423.57 g/mol
LogP4.13
Rot. Bonds6

About 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide

5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide (PubChem CID 118433088) has the molecular formula C22H31F2N3OS and a molecular weight of 423.57 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
PubChem CID118433088
Molecular FormulaC22H31F2N3OS
Molecular Weight423.57 g/mol
Exact Mass423.22
IUPAC Name5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1csc([C@@H]2C[C@H]2NC2CCN(C3CC3)CC2)c1
InChIInChI=1S/C22H31F2N3OS/c23-22(24)7-3-15(4-8-22)26-21(28)14-11-20(29-13-14)18-12-19(18)25-16-5-9-27(10-6-16)17-1-2-17/h11,13,15-19,25H,1-10,12H2,(H,26,28)/t18-,19-/m1/s1
InChIKeyADFFNMQJIOFJQF-RTBURBONSA-N
XLogP4.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide with MolForge

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Related Compounds

N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626
TAK-418 free base
CID 118432652
5-[(1S,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide
CID 118432923
Tak-418
CID 118432651
N-(1-benzylpiperidin-4-yl)-2-(thiophen-2-yl)acetamide
CID 2712605
4-fluoro-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]benzamide
CID 3235762
N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-thien-2-ylethyl]-2-fluorobenzamide
CID 3236467
N-(3,4-difluorobenzyl)-3-[1-(3-thienylcarbonyl)piperidin-3-yl]propanamide
CID 16188964
N-(2-fluorobenzyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide
CID 16191132
N-(2-(azepan-1-yl)-2-(thiophen-3-yl)ethyl)-4-(trifluoromethyl)benzamide
CID 16931822
(S)-N-(1-(4-(trifluoromethyl)benzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405489

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The IUPAC name of 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide (CID 118433088) is 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The canonical SMILES for 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide is O=C(NC1CCC(F)(F)CC1)c1csc([C@@H]2C[C@H]2NC2CCN(C3CC3)CC2)c1.
What is the InChIKey of 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The InChIKey is ADFFNMQJIOFJQF-RTBURBONSA-N. The full InChI is InChI=1S/C22H31F2N3OS/c23-22(24)7-3-15(4-8-22)26-21(28)14-11-20(29-13-14)18-12-19(18)25-16-5-9-27(10-6-16)17-1-2-17/h11,13,15-19,25H,1-10,12H2,(H,26,28)/t18-,19-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide has a molecular weight of 423.57 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide is sourced from PubChem (CID 118433088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).