3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride

C17H21ClFN3OS — CID 119771523

IUPAC3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
SMILESCC(N)CC(=O)Nc1nc(C2CC2)c(Cc2ccc(F)cc2)s1.Cl
InChIInChI=1S/C17H20FN3OS.ClH/c1-10(19)8-15(22)20-17-21-16(12-4-5-12)14(23-17)9-11-2-6-13(18)7-3-11;/h2-3,6-7,10,12H,4-5,8-9,19H2,1H3,(H,20,21,22);1H
InChIKeyHQDUUXXZMPGXCC-UHFFFAOYSA-N
MW369.89 g/mol
LogP3.85
Rot. Bonds6

About 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride

3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride (PubChem CID 119771523) has the molecular formula C17H21ClFN3OS and a molecular weight of 369.89 g/mol. Its IUPAC name is 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
PubChem CID119771523
Molecular FormulaC17H21ClFN3OS
Molecular Weight369.89 g/mol
Exact Mass369.11
IUPAC Name3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
SMILESCC(N)CC(=O)Nc1nc(C2CC2)c(Cc2ccc(F)cc2)s1.Cl
InChIInChI=1S/C17H20FN3OS.ClH/c1-10(19)8-15(22)20-17-21-16(12-4-5-12)14(23-17)9-11-2-6-13(18)7-3-11;/h2-3,6-7,10,12H,4-5,8-9,19H2,1H3,(H,20,21,22);1H
InChIKeyHQDUUXXZMPGXCC-UHFFFAOYSA-N
XLogP3.85
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride (CID 119771523) is 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride is CC(N)CC(=O)Nc1nc(C2CC2)c(Cc2ccc(F)cc2)s1.Cl.
What is the InChIKey of 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride?
The InChIKey is HQDUUXXZMPGXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS.ClH/c1-10(19)8-15(22)20-17-21-16(12-4-5-12)14(23-17)9-11-2-6-13(18)7-3-11;/h2-3,6-7,10,12H,4-5,8-9,19H2,1H3,(H,20,21,22);1H.
What are the key properties of 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride?
3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride has a molecular weight of 369.89 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-cyclopropyl-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 119771523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).