5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride

C17H25ClN2O2S — CID 118432651

IUPAC5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1
InChIInChI=1S/C17H24N2O2S.ClH/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11;/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20);1H/t14-,15-;/m1./s1
InChIKeyLEEWMGOHGNRDKC-CTHHTMFSSA-N
MW356.92 g/mol
LogP2.93
Rot. Bonds6

About 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride

5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride (PubChem CID 118432651) has the molecular formula C17H25ClN2O2S and a molecular weight of 356.92 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride
PubChem CID118432651
Molecular FormulaC17H25ClN2O2S
Molecular Weight356.92 g/mol
Exact Mass356.13
IUPAC Name5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1
InChIInChI=1S/C17H24N2O2S.ClH/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11;/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20);1H/t14-,15-;/m1./s1
InChIKeyLEEWMGOHGNRDKC-CTHHTMFSSA-N
XLogP2.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

TAK-418 free base
CID 118432652
5-[(1S,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide
CID 118432923
5-((1R,2R)-2-((tetrahydro-2H-pyran-4-ylmethyl)-amino)cyclopropyl)-N-(1-(2,2,2-trifluoroethyl)-piperidin-4-yl)thiophene-3-carboxamide
CID 118432638
N-(4,4-difluorocyclohexyl)-5-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide
CID 118432650
N-(4,4-difluorocyclohexyl)-5-((1R,2R)-2-((tetrahydro-2H-pyran-4-ylmethyl)-amino)cyclopropyl)-thiophene-3-carboxamide
CID 118432653
5-((1R,2R)-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-N-(tetrahydro-2H-pyran-4-yl)thiophene-3-carboxamide
CID 118432666
N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide
CID 118432819
N-(4,4-difluorocyclohexyl)-5-methyl-4-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide
CID 118432821
N-(4,4-difluorocyclohexyl)-2-methyl-5-[2-(oxan-4-ylamino)cyclopropyl]thiophene-3-carboxamide
CID 118432828
N-(4,4-difluorocyclohexyl)-5-methyl-4-[2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-2-carboxamide
CID 118432836
N-(4,4-difluorocyclohexyl)-5-methyl-4-[(1R,2S)-2-(oxan-4-ylamino)cyclopropyl]thiophene-2-carboxamide
CID 118432842
5-((1R,2R)-2-(cis-(4-aminocyclohexyl)-amino)cyclopropyl)-N-(4,4-difluorocyclohexyl)-thiophene-3-carboxamide or5-((1R,2R)-2-(trans-(4-aminocyclohexyl)-amino)cyclopropyl)-N-(4,4-difluorocyclohexyl)-thiophene-3-carboxamide
CID 118432948

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride?
The IUPAC name of 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride (CID 118432651) is 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride is Cl.O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1.
What is the InChIKey of 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride?
The InChIKey is LEEWMGOHGNRDKC-CTHHTMFSSA-N. The full InChI is InChI=1S/C17H24N2O2S.ClH/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11;/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20);1H/t14-,15-;/m1./s1.
What are the key properties of 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride?
5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride has a molecular weight of 356.92 g/mol, XLogP of 2.93, 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-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 118432651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).