2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide

C24H26FN3O4S — CID 87317434

IUPAC2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(N)sc2-c2ccccc2F)cc1OC
InChIInChI=1S/C24H26FN3O4S/c1-31-19-10-9-15(11-20(19)32-2)18(29)13-28(12-14-7-8-14)23(30)21-22(33-24(26)27-21)16-5-3-4-6-17(16)25/h3-6,9-11,14,18,29H,7-8,12-13H2,1-2H3,(H2,26,27)
InChIKeyJURPDVQHVXYBRK-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.13
Rot. Bonds9

About 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide

2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 87317434) has the molecular formula C24H26FN3O4S and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID87317434
Molecular FormulaC24H26FN3O4S
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC Name2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(N)sc2-c2ccccc2F)cc1OC
InChIInChI=1S/C24H26FN3O4S/c1-31-19-10-9-15(11-20(19)32-2)18(29)13-28(12-14-7-8-14)23(30)21-22(33-24(26)27-21)16-5-3-4-6-17(16)25/h3-6,9-11,14,18,29H,7-8,12-13H2,1-2H3,(H2,26,27)
InChIKeyJURPDVQHVXYBRK-UHFFFAOYSA-N
XLogP4.13
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 87317434) is 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is COc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(N)sc2-c2ccccc2F)cc1OC.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JURPDVQHVXYBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c1-31-19-10-9-15(11-20(19)32-2)18(29)13-28(12-14-7-8-14)23(30)21-22(33-24(26)27-21)16-5-3-4-6-17(16)25/h3-6,9-11,14,18,29H,7-8,12-13H2,1-2H3,(H2,26,27).
What are the key properties of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 471.55 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87317434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).