2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide

C25H27F2N3O3S — CID 87317698

IUPAC2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2cccc(C)c2)cc1OC(F)F
InChIInChI=1S/C25H27F2N3O3S/c1-15-4-3-5-18(12-15)22-21(29-25(28)34-22)23(31)30(14-17-6-7-17)11-10-16-8-9-19(32-2)20(13-16)33-24(26)27/h3-5,8-9,12-13,17,24H,6-7,10-11,14H2,1-2H3,(H2,28,29)
InChIKeyCGZWNUKPEXZBOA-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.41
Rot. Bonds10

About 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide

2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 87317698) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID87317698
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2cccc(C)c2)cc1OC(F)F
InChIInChI=1S/C25H27F2N3O3S/c1-15-4-3-5-18(12-15)22-21(29-25(28)34-22)23(31)30(14-17-6-7-17)11-10-16-8-9-19(32-2)20(13-16)33-24(26)27/h3-5,8-9,12-13,17,24H,6-7,10-11,14H2,1-2H3,(H2,28,29)
InChIKeyCGZWNUKPEXZBOA-UHFFFAOYSA-N
XLogP5.41
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (CID 87317698) is 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2cccc(C)c2)cc1OC(F)F.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CGZWNUKPEXZBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-15-4-3-5-18(12-15)22-21(29-25(28)34-22)23(31)30(14-17-6-7-17)11-10-16-8-9-19(32-2)20(13-16)33-24(26)27/h3-5,8-9,12-13,17,24H,6-7,10-11,14H2,1-2H3,(H2,28,29).
What are the key properties of 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87317698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).