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

C18H25F2N5O3S — CID 154429875

IUPAC3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCN(C)CCCNC(=O)Nc1snc(OCC2C(F)=CC=CC2(C)F)c1C(N)=O
InChIInChI=1S/C18H25F2N5O3S/c1-18(20)7-4-6-12(19)11(18)10-28-15-13(14(21)26)16(29-24-15)23-17(27)22-8-5-9-25(2)3/h4,6-7,11H,5,8-10H2,1-3H3,(H2,21,26)(H2,22,23,27)
InChIKeySOLYZWRYYWMCEY-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.46
Rot. Bonds9

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

3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 154429875) has the molecular formula C18H25F2N5O3S and a molecular weight of 429.49 g/mol. Its IUPAC name is 3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID154429875
Molecular FormulaC18H25F2N5O3S
Molecular Weight429.49 g/mol
Exact Mass429.16
IUPAC Name3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCN(C)CCCNC(=O)Nc1snc(OCC2C(F)=CC=CC2(C)F)c1C(N)=O
InChIInChI=1S/C18H25F2N5O3S/c1-18(20)7-4-6-12(19)11(18)10-28-15-13(14(21)26)16(29-24-15)23-17(27)22-8-5-9-25(2)3/h4,6-7,11H,5,8-10H2,1-3H3,(H2,21,26)(H2,22,23,27)
InChIKeySOLYZWRYYWMCEY-UHFFFAOYSA-N
XLogP2.46
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.46
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

5-[4-(dimethylamino)butylcarbamoylamino]-3-[(2,5,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-1,2-thiazole-4-carboxamide
CID 154429868
5-[3-(dimethylamino)propylcarbamoylamino]-3-(pyridin-3-ylmethoxy)-1,2-thiazole-4-carboxamide
CID 66679258
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
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 68509601
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 69228022
3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550146
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54090381
5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide
CID 68501309
CID 123470642
CID 123470642
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 154429875) is 3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is CN(C)CCCNC(=O)Nc1snc(OCC2C(F)=CC=CC2(C)F)c1C(N)=O.
What is the InChIKey of 3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is SOLYZWRYYWMCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O3S/c1-18(20)7-4-6-12(19)11(18)10-28-15-13(14(21)26)16(29-24-15)23-17(27)22-8-5-9-25(2)3/h4,6-7,11H,5,8-10H2,1-3H3,(H2,21,26)(H2,22,23,27).
What are the key properties of 3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)methoxy]-5-[3-(dimethylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 154429875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).