2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide

C25H28F2N3O4S- — CID 158079215

IUPAC2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide
SMILESCOc1cc(CC[N-]CC2CC2)ccc1OC(F)F.Cc1cccc(-c2sc(N)nc2C(=O)O)c1
InChIInChI=1S/C14H18F2NO2.C11H10N2O2S/c1-18-13-8-10(4-5-12(13)19-14(15)16)6-7-17-9-11-2-3-11;1-6-3-2-4-7(5-6)9-8(10(14)15)13-11(12)16-9/h4-5,8,11,14H,2-3,6-7,9H2,1H3;2-5H,1H3,(H2,12,13)(H,14,15)/q-1;
InChIKeyFMSZBEFZOQAIMN-UHFFFAOYSA-N
MW504.58 g/mol
LogP6.02
Rot. Bonds10

About 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide

2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide (PubChem CID 158079215) has the molecular formula C25H28F2N3O4S- and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide.

Molecular Properties

Compound Name2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide
PubChem CID158079215
Molecular FormulaC25H28F2N3O4S-
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide
SMILESCOc1cc(CC[N-]CC2CC2)ccc1OC(F)F.Cc1cccc(-c2sc(N)nc2C(=O)O)c1
InChIInChI=1S/C14H18F2NO2.C11H10N2O2S/c1-18-13-8-10(4-5-12(13)19-14(15)16)6-7-17-9-11-2-3-11;1-6-3-2-4-7(5-6)9-8(10(14)15)13-11(12)16-9/h4-5,8,11,14H,2-3,6-7,9H2,1H3;2-5H,1H3,(H2,12,13)(H,14,15)/q-1;
InChIKeyFMSZBEFZOQAIMN-UHFFFAOYSA-N
XLogP6.02
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(1R)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 177377307
2-Azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 168719747
2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 45376545
Cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 67231266
Cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-1-hydroxy-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 67231403
2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 87317434
2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 87317503
2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 87317538
2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 87317679
2-amino-N-(cyclopropylmethyl)-N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 87317689
2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 87317698
2-amino-N-(cyclopropylmethyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 87318186

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide?
The IUPAC name of 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide (CID 158079215) is 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide.
What is the SMILES notation for 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide?
The canonical SMILES for 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide is COc1cc(CC[N-]CC2CC2)ccc1OC(F)F.Cc1cccc(-c2sc(N)nc2C(=O)O)c1.
What is the InChIKey of 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide?
The InChIKey is FMSZBEFZOQAIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2NO2.C11H10N2O2S/c1-18-13-8-10(4-5-12(13)19-14(15)16)6-7-17-9-11-2-3-11;1-6-3-2-4-7(5-6)9-8(10(14)15)13-11(12)16-9/h4-5,8,11,14H,2-3,6-7,9H2,1H3;2-5H,1H3,(H2,12,13)(H,14,15)/q-1;.
What are the key properties of 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide?
2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide has a molecular weight of 504.58 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carboxylic acid;cyclopropylmethyl-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]azanide is sourced from PubChem (CID 158079215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).