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

C24H26FN3O3S — CID 87317679

IUPAC2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2ccccc2F)cc1OC
InChIInChI=1S/C24H26FN3O3S/c1-30-19-10-9-15(13-20(19)31-2)11-12-28(14-16-7-8-16)23(29)21-22(32-24(26)27-21)17-5-3-4-6-18(17)25/h3-6,9-10,13,16H,7-8,11-12,14H2,1-2H3,(H2,26,27)
InChIKeyXKWQHKIZVQUHSH-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.64
Rot. Bonds9

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

2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 87317679) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID87317679
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2ccccc2F)cc1OC
InChIInChI=1S/C24H26FN3O3S/c1-30-19-10-9-15(13-20(19)31-2)11-12-28(14-16-7-8-16)23(29)21-22(32-24(26)27-21)17-5-3-4-6-18(17)25/h3-6,9-10,13,16H,7-8,11-12,14H2,1-2H3,(H2,26,27)
InChIKeyXKWQHKIZVQUHSH-UHFFFAOYSA-N
XLogP4.64
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.64
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-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 87317679) is 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is COc1ccc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2ccccc2F)cc1OC.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XKWQHKIZVQUHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-30-19-10-9-15(13-20(19)31-2)11-12-28(14-16-7-8-16)23(29)21-22(32-24(26)27-21)17-5-3-4-6-18(17)25/h3-6,9-10,13,16H,7-8,11-12,14H2,1-2H3,(H2,26,27).
What are the key properties of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.64, 9 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-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87317679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).