N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

C18H22FN3OS — CID 72888049

IUPACN-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)CC1(C(=O)NCCCc1csc(N)n1)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3OS/c1-17(2)11-18(17,12-5-7-13(19)8-6-12)15(23)21-9-3-4-14-10-24-16(20)22-14/h5-8,10H,3-4,9,11H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyKQJLQZBRQPZBAW-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.28
Rot. Bonds6

About N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 72888049) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID72888049
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC NameN-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)CC1(C(=O)NCCCc1csc(N)n1)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3OS/c1-17(2)11-18(17,12-5-7-13(19)8-6-12)15(23)21-9-3-4-14-10-24-16(20)22-14/h5-8,10H,3-4,9,11H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyKQJLQZBRQPZBAW-UHFFFAOYSA-N
XLogP3.28
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 72888049) is N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)CC1(C(=O)NCCCc1csc(N)n1)c1ccc(F)cc1.
What is the InChIKey of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is KQJLQZBRQPZBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-17(2)11-18(17,12-5-7-13(19)8-6-12)15(23)21-9-3-4-14-10-24-16(20)22-14/h5-8,10H,3-4,9,11H2,1-2H3,(H2,20,22)(H,21,23).
What are the key properties of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 72888049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).