N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide

C23H25F2N3O2S — CID 21086404

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cscn2)c1
InChIInChI=1S/C23H25F2N3O2S/c1-2-15-4-3-5-16(6-15)11-26-12-22(29)20(28-23(30)21-13-31-14-27-21)9-17-7-18(24)10-19(25)8-17/h3-8,10,13-14,20,22,26,29H,2,9,11-12H2,1H3,(H,28,30)
InChIKeySEESCCURHPUMBE-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.48
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 21086404) has the molecular formula C23H25F2N3O2S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID21086404
Molecular FormulaC23H25F2N3O2S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cscn2)c1
InChIInChI=1S/C23H25F2N3O2S/c1-2-15-4-3-5-16(6-15)11-26-12-22(29)20(28-23(30)21-13-31-14-27-21)9-17-7-18(24)10-19(25)8-17/h3-8,10,13-14,20,22,26,29H,2,9,11-12H2,1H3,(H,28,30)
InChIKeySEESCCURHPUMBE-UHFFFAOYSA-N
XLogP3.48
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide (CID 21086404) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cscn2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is SEESCCURHPUMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2S/c1-2-15-4-3-5-16(6-15)11-26-12-22(29)20(28-23(30)21-13-31-14-27-21)9-17-7-18(24)10-19(25)8-17/h3-8,10,13-14,20,22,26,29H,2,9,11-12H2,1H3,(H,28,30).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 21086404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).