5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

C22H29F3N6O3S — CID 10052189

IUPAC5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCCCCN3CCN(C)CC3)c2C(N)=O)c(F)c1F
InChIInChI=1S/C22H29F3N6O3S/c1-13-11-15(23)14(18(25)17(13)24)12-34-20-16(19(26)32)21(35-29-20)28-22(33)27-5-3-4-6-31-9-7-30(2)8-10-31/h11H,3-10,12H2,1-2H3,(H2,26,32)(H2,27,28,33)
InChIKeyKGIWZLJPRFBUHW-UHFFFAOYSA-N
MW514.57 g/mol
LogP2.70
Rot. Bonds10

About 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (PubChem CID 10052189) has the molecular formula C22H29F3N6O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
PubChem CID10052189
Molecular FormulaC22H29F3N6O3S
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCCCCN3CCN(C)CC3)c2C(N)=O)c(F)c1F
InChIInChI=1S/C22H29F3N6O3S/c1-13-11-15(23)14(18(25)17(13)24)12-34-20-16(19(26)32)21(35-29-20)28-22(33)27-5-3-4-6-31-9-7-30(2)8-10-31/h11H,3-10,12H2,1-2H3,(H2,26,32)(H2,27,28,33)
InChIKeyKGIWZLJPRFBUHW-UHFFFAOYSA-N
XLogP2.70
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate
CID 87099118
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 139915990
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54476126
5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550497
CID 123470642
CID 123470642
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54347579
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18549918
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (CID 10052189) is 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is Cc1cc(F)c(COc2nsc(NC(=O)NCCCCN3CCN(C)CC3)c2C(N)=O)c(F)c1F.
What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
The InChIKey is KGIWZLJPRFBUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3S/c1-13-11-15(23)14(18(25)17(13)24)12-34-20-16(19(26)32)21(35-29-20)28-22(33)27-5-3-4-6-31-9-7-30(2)8-10-31/h11H,3-10,12H2,1-2H3,(H2,26,32)(H2,27,28,33).
What are the key properties of 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 10052189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).