N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride

C20H27Cl2N3O2S — CID 118304712

IUPACN-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCc1ncc(NC(=O)c2cccc([C@@H]3C[C@H]3NCC3CCOCC3)c2)s1.Cl.Cl
InChIInChI=1S/C20H25N3O2S.2ClH/c1-13-21-12-19(26-13)23-20(24)16-4-2-3-15(9-16)17-10-18(17)22-11-14-5-7-25-8-6-14;;/h2-4,9,12,14,17-18,22H,5-8,10-11H2,1H3,(H,23,24);2*1H/t17-,18+;;/m0../s1
InChIKeySQCYMNGZDCHSLM-OAMYOWMRSA-N
MW444.43 g/mol
LogP4.42
Rot. Bonds6

About N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride

N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride (PubChem CID 118304712) has the molecular formula C20H27Cl2N3O2S and a molecular weight of 444.43 g/mol. Its IUPAC name is N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride
PubChem CID118304712
Molecular FormulaC20H27Cl2N3O2S
Molecular Weight444.43 g/mol
Exact Mass443.12
IUPAC NameN-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCc1ncc(NC(=O)c2cccc([C@@H]3C[C@H]3NCC3CCOCC3)c2)s1.Cl.Cl
InChIInChI=1S/C20H25N3O2S.2ClH/c1-13-21-12-19(26-13)23-20(24)16-4-2-3-15(9-16)17-10-18(17)22-11-14-5-7-25-8-6-14;;/h2-4,9,12,14,17-18,22H,5-8,10-11H2,1H3,(H,23,24);2*1H/t17-,18+;;/m0../s1
InChIKeySQCYMNGZDCHSLM-OAMYOWMRSA-N
XLogP4.42
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304877
3-(trans-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-N-(2-methyl-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 118303965
3-(trans-2-((1-acetylpiperidin-4-yl)amino)cyclopropyl)-N-(2-(4-fluorophenyl)-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 118304404
3-(trans-2-(cyclobutyl-amino)cyclopropyl)-N-(2-methyl-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 117886275
3-(trans-2-((cyclopropylmethyl)-amino)cyclopropyl)-N-(2-methyl-1,3-thiazol-5-yl)benzamide dihydrochloride
CID 118304489
N-(2-methyl-1,3-thiazol-5-yl)-3-(trans-2-((tetrahydro-2H-pyran-4-ylmethyl)amino)cyclo-propyl)benzamide dihydrochloride
CID 118304709
N-(2-methyl-1,3-thiazol-5-yl)-3-(trans-2-(tetrahydro-2H-pyran-4-ylamino)cyclopropyl)-benzamide dihydrochloride
CID 118304873
N-(2-methyl-1,3-thiazol-5-yl)-5-((1R,2R)-2-(tetrahydro-2H-pyran-4-ylamino)-cyclopropyl)thio-phene-3-carboxamide
CID 118432716
N-(2-methyl-1,3-thiazol-5-yl)-5-((1R,2R)-2-((tetrahydro-2H-pyran-4-ylmethyl)-amino)cyclopropyl)-thiophene-3-carboxamide
CID 118433057
N-(2-methyl-1,3-thiazol-5-yl)-5-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]thiophene-3-carboxamide
CID 131709607
N-(2-methyl-1,3-thiazol-5-yl)-5-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]thiophene-3-carboxamide
CID 131709610
3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)benzamide
CID 118303969

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride?
The IUPAC name of N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride (CID 118304712) is N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride.
What is the SMILES notation for N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride?
The canonical SMILES for N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride is Cc1ncc(NC(=O)c2cccc([C@@H]3C[C@H]3NCC3CCOCC3)c2)s1.Cl.Cl.
What is the InChIKey of N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride?
The InChIKey is SQCYMNGZDCHSLM-OAMYOWMRSA-N. The full InChI is InChI=1S/C20H25N3O2S.2ClH/c1-13-21-12-19(26-13)23-20(24)16-4-2-3-15(9-16)17-10-18(17)22-11-14-5-7-25-8-6-14;;/h2-4,9,12,14,17-18,22H,5-8,10-11H2,1H3,(H,23,24);2*1H/t17-,18+;;/m0../s1.
What are the key properties of N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride?
N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride has a molecular weight of 444.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-thiazol-5-yl)-3-[(1S,2R)-2-(oxan-4-ylmethylamino)cyclopropyl]benzamide;dihydrochloride is sourced from PubChem (CID 118304712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).