4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane

C34H38F4N10O4S2 — CID 159910065

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)N1CCC(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)CC1.Nc1nc(NC2CCNCC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C17H19F2N5O2S.C15H16F2N4OS.C2H3NO/c1-21-17(26)24-7-5-9(6-8-24)22-16-23-15(20)14(27-16)13(25)12-10(18)3-2-4-11(12)19;16-9-2-1-3-10(17)11(9)12(22)13-14(18)21-15(23-13)20-8-4-6-19-7-5-8;1-3-2-4/h2-4,9H,5-8,20H2,1H3,(H,21,26)(H,22,23);1-3,8,19H,4-7,18H2,(H,20,21);1H3
InChIKeyNXBPTGMTGAXBKA-UHFFFAOYSA-N
MW790.87 g/mol
LogP4.80
Rot. Bonds8

About 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane (PubChem CID 159910065) has the molecular formula C34H38F4N10O4S2 and a molecular weight of 790.87 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane
PubChem CID159910065
Molecular FormulaC34H38F4N10O4S2
Molecular Weight790.87 g/mol
Exact Mass790.25
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)N1CCC(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)CC1.Nc1nc(NC2CCNCC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C17H19F2N5O2S.C15H16F2N4OS.C2H3NO/c1-21-17(26)24-7-5-9(6-8-24)22-16-23-15(20)14(27-16)13(25)12-10(18)3-2-4-11(12)19;16-9-2-1-3-10(17)11(9)12(22)13-14(18)21-15(23-13)20-8-4-6-19-7-5-8;1-3-2-4/h2-4,9H,5-8,20H2,1H3,(H,21,26)(H,22,23);1-3,8,19H,4-7,18H2,(H,20,21);1H3
InChIKeyNXBPTGMTGAXBKA-UHFFFAOYSA-N
XLogP4.80
TPSA209.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.87
LogP ≤ 54.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane with MolForge

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Related Compounds

1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(2-fluoroethyl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 44445872
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(cyclopentanecarbonyl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 44445855
(4-Amino-2-(piperidin-4-ylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 11951611
[4-Amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 145140375
[4-[[4-Amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 10027707
1-{4-Amino-2-[1-(4-fluoro-benzenesulfonyl)-piperidin-4-ylamino]-thiazol-5-yl}-1-(2,6-difluoro-phenyl)-methanone
CID 10368559
[4-Amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10391651
4-[4-Amino-5-(3-fluorobenzoyl)thiazol-2-ylamino]piperidine-1-carboxylic acid tert-butyl ester
CID 11951440
[4-Amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
CID 11951616
1-[4-[4-Amino-5-(3-fluorobenzoyl)thiazol-2-ylamino]piperidin-1-yl]ethanone
CID 11951617
N-[1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidin-4-yl]formamide
CID 54013762
[4-Amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone
CID 58591948

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane (CID 159910065) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane is CN=C=O.CNC(=O)N1CCC(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)CC1.Nc1nc(NC2CCNCC2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane?
The InChIKey is NXBPTGMTGAXBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2S.C15H16F2N4OS.C2H3NO/c1-21-17(26)24-7-5-9(6-8-24)22-16-23-15(20)14(27-16)13(25)12-10(18)3-2-4-11(12)19;16-9-2-1-3-10(17)11(9)12(22)13-14(18)21-15(23-13)20-8-4-6-19-7-5-8;1-3-2-4/h2-4,9H,5-8,20H2,1H3,(H,21,26)(H,22,23);1-3,8,19H,4-7,18H2,(H,20,21);1H3.
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane has a molecular weight of 790.87 g/mol, XLogP of 4.80, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylpiperidine-1-carboxamide;[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;methylimino(oxo)methane is sourced from PubChem (CID 159910065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).