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

C27H29FN2O4S — CID 67395272

IUPAC2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(C3CC3)sc2-c2cccc(F)c2)cc1OC
InChIInChI=1S/C27H29FN2O4S/c1-33-22-11-10-18(13-23(22)34-2)21(31)15-30(14-16-6-7-16)27(32)24-25(19-4-3-5-20(28)12-19)35-26(29-24)17-8-9-17/h3-5,10-13,16-17,21,31H,6-9,14-15H2,1-2H3
InChIKeyMCPDWNRAVXYDRN-UHFFFAOYSA-N
MW496.60 g/mol
LogP5.43
Rot. Bonds10

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

2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 67395272) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID67395272
Molecular FormulaC27H29FN2O4S
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC Name2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(C3CC3)sc2-c2cccc(F)c2)cc1OC
InChIInChI=1S/C27H29FN2O4S/c1-33-22-11-10-18(13-23(22)34-2)21(31)15-30(14-16-6-7-16)27(32)24-25(19-4-3-5-20(28)12-19)35-26(29-24)17-8-9-17/h3-5,10-13,16-17,21,31H,6-9,14-15H2,1-2H3
InChIKeyMCPDWNRAVXYDRN-UHFFFAOYSA-N
XLogP5.43
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 67395272) is 2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide is COc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(C3CC3)sc2-c2cccc(F)c2)cc1OC.
What is the InChIKey of 2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MCPDWNRAVXYDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-33-22-11-10-18(13-23(22)34-2)21(31)15-30(14-16-6-7-16)27(32)24-25(19-4-3-5-20(28)12-19)35-26(29-24)17-8-9-17/h3-5,10-13,16-17,21,31H,6-9,14-15H2,1-2H3.
What are the key properties of 2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide?
2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67395272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).