4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine

C14H14F2N3OS+ — CID 135721587

IUPAC4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine
SMILESFC(F)Oc1ccc(-c2csc(NC3=[NH+]CCC3)n2)cc1
InChIInChI=1S/C14H13F2N3OS/c15-13(16)20-10-5-3-9(4-6-10)11-8-21-14(18-11)19-12-2-1-7-17-12/h3-6,8,13H,1-2,7H2,(H,17,18,19)/p+1
InChIKeyQPRMGHNXBGFRGP-UHFFFAOYSA-O
MW310.35 g/mol
LogP2.10
Rot. Bonds4

About 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine

4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine (PubChem CID 135721587) has the molecular formula C14H14F2N3OS+ and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine
PubChem CID135721587
Molecular FormulaC14H14F2N3OS+
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine
SMILESFC(F)Oc1ccc(-c2csc(NC3=[NH+]CCC3)n2)cc1
InChIInChI=1S/C14H13F2N3OS/c15-13(16)20-10-5-3-9(4-6-10)11-8-21-14(18-11)19-12-2-1-7-17-12/h3-6,8,13H,1-2,7H2,(H,17,18,19)/p+1
InChIKeyQPRMGHNXBGFRGP-UHFFFAOYSA-O
XLogP2.10
TPSA48.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(difluoromethoxy)phenyl]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine
CID 34883745
1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)hydrazine
CID 2311698
4-[4-(difluoromethoxy)phenyl]-N-(1-phenylethyl)-1,3-thiazol-2-amine
CID 4969311
1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]cyclopentan-1-amine;hydrochloride
CID 120558257
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 119287667
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)hydrazine
CID 2304116
3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazole-5-carboxamide
CID 19509508
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(difluoromethoxy)benzamide
CID 2441454
2-amino-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787149
N-methyl-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-amine
CID 62351380
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414202
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523781

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine (CID 135721587) is 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine is FC(F)Oc1ccc(-c2csc(NC3=[NH+]CCC3)n2)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine?
The InChIKey is QPRMGHNXBGFRGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13F2N3OS/c15-13(16)20-10-5-3-9(4-6-10)11-8-21-14(18-11)19-12-2-1-7-17-12/h3-6,8,13H,1-2,7H2,(H,17,18,19)/p+1.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine?
4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine has a molecular weight of 310.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 135721587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).