N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid

C27H32F2N2O4S — CID 162621441

IUPACN-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(CCNCC2CC2)ccc1OC(F)F.Cc1nc(C(=O)O)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C14H19F2NO2.C13H13NO2S/c1-18-13-8-10(4-5-12(13)19-14(15)16)6-7-17-9-11-2-3-11;1-7-4-5-10(6-8(7)2)12-11(13(15)16)14-9(3)17-12/h4-5,8,11,14,17H,2-3,6-7,9H2,1H3;4-6H,1-3H3,(H,15,16)
InChIKeyLZTUXBDDBRGJHG-UHFFFAOYSA-N
MW518.63 g/mol
LogP6.27
Rot. Bonds10

About N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid

N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 162621441) has the molecular formula C27H32F2N2O4S and a molecular weight of 518.63 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID162621441
Molecular FormulaC27H32F2N2O4S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC NameN-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(CCNCC2CC2)ccc1OC(F)F.Cc1nc(C(=O)O)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C14H19F2NO2.C13H13NO2S/c1-18-13-8-10(4-5-12(13)19-14(15)16)6-7-17-9-11-2-3-11;1-7-4-5-10(6-8(7)2)12-11(13(15)16)14-9(3)17-12/h4-5,8,11,14,17H,2-3,6-7,9H2,1H3;4-6H,1-3H3,(H,15,16)
InChIKeyLZTUXBDDBRGJHG-UHFFFAOYSA-N
XLogP6.27
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 56.27
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

N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 67394715
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenyl)-N-ethyl-2-methyl-1,3-thiazole-4-carboxamide
CID 67232298
2-(cyclopropylmethylamino)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]acetamide;hydrochloride
CID 119767848
N-(2-amino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 67394681
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27883682
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 31788051
N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-ethylphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 67395293
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 110648795
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 51434857

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid (CID 162621441) is N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid is COc1cc(CCNCC2CC2)ccc1OC(F)F.Cc1nc(C(=O)O)c(-c2ccc(C)c(C)c2)s1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is LZTUXBDDBRGJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2.C13H13NO2S/c1-18-13-8-10(4-5-12(13)19-14(15)16)6-7-17-9-11-2-3-11;1-7-4-5-10(6-8(7)2)12-11(13(15)16)14-9(3)17-12/h4-5,8,11,14,17H,2-3,6-7,9H2,1H3;4-6H,1-3H3,(H,15,16).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 518.63 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethanamine;5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162621441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).