2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane

C47H60N10O6S2 — CID 159124754

IUPAC2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane
SMILESC.C.CCCCNC(=O)c1csc(-c2cc3c(N)c(C(=O)NC4CC4)cnc3cc2CO)n1.CCCCNC(=O)c1csc(-c2cc3c(NC)c(C(=O)NC4CC4)cnc3cc2CO)n1
InChIInChI=1S/C23H27N5O3S.C22H25N5O3S.2CH4/c1-3-4-7-25-22(31)19-12-32-23(28-19)15-9-16-18(8-13(15)11-29)26-10-17(20(16)24-2)21(30)27-14-5-6-14;1-2-3-6-24-21(30)18-11-31-22(27-18)14-8-15-17(7-12(14)10-28)25-9-16(19(15)23)20(29)26-13-4-5-13;;/h8-10,12,14,29H,3-7,11H2,1-2H3,(H,24,26)(H,25,31)(H,27,30);7-9,11,13,28H,2-6,10H2,1H3,(H2,23,25)(H,24,30)(H,26,29);2*1H4
InChIKeyKGDIMCCKTPIIBQ-UHFFFAOYSA-N
MW925.19 g/mol
LogP7.44
Rot. Bonds17

About 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane

2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane (PubChem CID 159124754) has the molecular formula C47H60N10O6S2 and a molecular weight of 925.19 g/mol. Its IUPAC name is 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane.

Molecular Properties

Compound Name2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane
PubChem CID159124754
Molecular FormulaC47H60N10O6S2
Molecular Weight925.19 g/mol
Exact Mass924.41
IUPAC Name2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane
SMILESC.C.CCCCNC(=O)c1csc(-c2cc3c(N)c(C(=O)NC4CC4)cnc3cc2CO)n1.CCCCNC(=O)c1csc(-c2cc3c(NC)c(C(=O)NC4CC4)cnc3cc2CO)n1
InChIInChI=1S/C23H27N5O3S.C22H25N5O3S.2CH4/c1-3-4-7-25-22(31)19-12-32-23(28-19)15-9-16-18(8-13(15)11-29)26-10-17(20(16)24-2)21(30)27-14-5-6-14;1-2-3-6-24-21(30)18-11-31-22(27-18)14-8-15-17(7-12(14)10-28)25-9-16(19(15)23)20(29)26-13-4-5-13;;/h8-10,12,14,29H,3-7,11H2,1-2H3,(H,24,26)(H,25,31)(H,27,30);7-9,11,13,28H,2-6,10H2,1H3,(H2,23,25)(H,24,30)(H,26,29);2*1H4
InChIKeyKGDIMCCKTPIIBQ-UHFFFAOYSA-N
XLogP7.44
TPSA246.47 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500925.19
LogP ≤ 57.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane with MolForge

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Related Compounds

4-amino-N-cyclopropyl-7-(hydroxymethyl)-6-(2-propylsulfinylethyl)quinoline-3-carboxamide;4-anilino-N-cyclopropyl-7-(hydroxymethyl)-6-(2-propylsulfinylethyl)quinoline-3-carboxamide;1-[4-anilino-7-fluoro-6-(2-propylsulfinylethyl)quinolin-3-yl]propan-1-one;1-[4-anilino-7-methyl-6-(2-propylsulfinylethyl)quinolin-3-yl]propan-1-one;N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfinylethyl)quinoline-3-carboxamide;N-cyclopropyl-7-(hydroxymethyl)-4-(methylamino)-6-(2-propylsulfinylethyl)quinoline-3-carboxamide;methane
CID 157263868
N-cyclopropyl-6-[6-(ethylamino)-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 156547225
5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid
CID 150451439
N-butyl-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53119268
N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 11259615
2-(2-chlorophenyl)-N-[3-(methylamino)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119431166
N-cyclopropyl-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066159
N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
CID 151160576
1-[4-anilino-6-(6-butyl-3-pyridinyl)-7-(hydroxymethyl)quinolin-3-yl]-2-cyclopropylethanone
CID 161307024
4-N-butyl-2-N-cyclopentylpyridine-2,4-dicarboxamide
CID 109079185
2-amino-N-cyclooctyl-1,3-thiazole-4-carboxamide
CID 55116012
2-(aminomethyl)-N-(4-butylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 119750347

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane?
The IUPAC name of 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane (CID 159124754) is 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane.
What is the SMILES notation for 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane?
The canonical SMILES for 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane is C.C.CCCCNC(=O)c1csc(-c2cc3c(N)c(C(=O)NC4CC4)cnc3cc2CO)n1.CCCCNC(=O)c1csc(-c2cc3c(NC)c(C(=O)NC4CC4)cnc3cc2CO)n1.
What is the InChIKey of 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane?
The InChIKey is KGDIMCCKTPIIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S.C22H25N5O3S.2CH4/c1-3-4-7-25-22(31)19-12-32-23(28-19)15-9-16-18(8-13(15)11-29)26-10-17(20(16)24-2)21(30)27-14-5-6-14;1-2-3-6-24-21(30)18-11-31-22(27-18)14-8-15-17(7-12(14)10-28)25-9-16(19(15)23)20(29)26-13-4-5-13;;/h8-10,12,14,29H,3-7,11H2,1-2H3,(H,24,26)(H,25,31)(H,27,30);7-9,11,13,28H,2-6,10H2,1H3,(H2,23,25)(H,24,30)(H,26,29);2*1H4.
What are the key properties of 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane?
2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane has a molecular weight of 925.19 g/mol, XLogP of 7.44, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)quinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide;N-butyl-2-[3-(cyclopropylcarbamoyl)-7-(hydroxymethyl)-4-(methylamino)quinolin-6-yl]-1,3-thiazole-4-carboxamide;methane is sourced from PubChem (CID 159124754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).