N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide

C26H23FN4O3S — CID 67178699

IUPACN-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide
SMILESO=C(NC1CCCN(C(=O)c2nc(C3CC3)sc2-c2ccc(F)cc2)C1)c1noc2ccccc12
InChIInChI=1S/C26H23FN4O3S/c27-17-11-9-15(10-12-17)23-22(29-25(35-23)16-7-8-16)26(33)31-13-3-4-18(14-31)28-24(32)21-19-5-1-2-6-20(19)34-30-21/h1-2,5-6,9-12,16,18H,3-4,7-8,13-14H2,(H,28,32)
InChIKeyICYCHKRLZIZURJ-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.00
Rot. Bonds5

About N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide

N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide (PubChem CID 67178699) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide
PubChem CID67178699
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC NameN-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide
SMILESO=C(NC1CCCN(C(=O)c2nc(C3CC3)sc2-c2ccc(F)cc2)C1)c1noc2ccccc12
InChIInChI=1S/C26H23FN4O3S/c27-17-11-9-15(10-12-17)23-22(29-25(35-23)16-7-8-16)26(33)31-13-3-4-18(14-31)28-24(32)21-19-5-1-2-6-20(19)34-30-21/h1-2,5-6,9-12,16,18H,3-4,7-8,13-14H2,(H,28,32)
InChIKeyICYCHKRLZIZURJ-UHFFFAOYSA-N
XLogP5.00
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide (CID 67178699) is N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide is O=C(NC1CCCN(C(=O)c2nc(C3CC3)sc2-c2ccc(F)cc2)C1)c1noc2ccccc12.
What is the InChIKey of N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is ICYCHKRLZIZURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c27-17-11-9-15(10-12-17)23-22(29-25(35-23)16-7-8-16)26(33)31-13-3-4-18(14-31)28-24(32)21-19-5-1-2-6-20(19)34-30-21/h1-2,5-6,9-12,16,18H,3-4,7-8,13-14H2,(H,28,32).
What are the key properties of N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide?
N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67178699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).