5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide

C19H26F3N5O3S — CID 154429868

IUPAC5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide
SMILESCN(C)CCCCNC(=O)Nc1snc(OCC2C(F)=CC=C(F)C2(C)F)c1C(N)=O
InChIInChI=1S/C19H26F3N5O3S/c1-19(22)11(12(20)6-7-13(19)21)10-30-16-14(15(23)28)17(31-26-16)25-18(29)24-8-4-5-9-27(2)3/h6-7,11H,4-5,8-10H2,1-3H3,(H2,23,28)(H2,24,25,29)
InChIKeyHNZIUJZWSSSUTH-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.15
Rot. Bonds10

About 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide

5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide (PubChem CID 154429868) has the molecular formula C19H26F3N5O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide
PubChem CID154429868
Molecular FormulaC19H26F3N5O3S
Molecular Weight461.51 g/mol
Exact Mass461.17
IUPAC Name5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide
SMILESCN(C)CCCCNC(=O)Nc1snc(OCC2C(F)=CC=C(F)C2(C)F)c1C(N)=O
InChIInChI=1S/C19H26F3N5O3S/c1-19(22)11(12(20)6-7-13(19)21)10-30-16-14(15(23)28)17(31-26-16)25-18(29)24-8-4-5-9-27(2)3/h6-7,11H,4-5,8-10H2,1-3H3,(H2,23,28)(H2,24,25,29)
InChIKeyHNZIUJZWSSSUTH-UHFFFAOYSA-N
XLogP3.15
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 154429875
5-[3-(dimethylamino)propylcarbamoylamino]-3-(pyridin-3-ylmethoxy)-1,2-thiazole-4-carboxamide
CID 66679258
3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550146
3-[(3,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 154429870
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54347579
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54215356
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 69228022
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 68509601
CID 123470642
CID 123470642
5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550129
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide
CID 68501309

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide (CID 154429868) is 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide is CN(C)CCCCNC(=O)Nc1snc(OCC2C(F)=CC=C(F)C2(C)F)c1C(N)=O.
What is the InChIKey of 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide?
The InChIKey is HNZIUJZWSSSUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O3S/c1-19(22)11(12(20)6-7-13(19)21)10-30-16-14(15(23)28)17(31-26-16)25-18(29)24-8-4-5-9-27(2)3/h6-7,11H,4-5,8-10H2,1-3H3,(H2,23,28)(H2,24,25,29).
What are the key properties of 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide?
5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 154429868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).