N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide

C23H19FN4O3S2 — CID 91248403

IUPACN-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide
SMILESCc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc3ncoc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H19FN4O3S2/c1-13-27-19(21(33-13)14-5-7-15(24)8-6-14)23(30)28-12-32-10-16(28)9-25-22(29)17-3-2-4-18-20(17)31-11-26-18/h2-8,11,16H,9-10,12H2,1H3,(H,25,29)/t16-/m1/s1
InChIKeyWFUJUKHFQWLHQZ-MRXNPFEDSA-N
MW482.56 g/mol
LogP4.34
Rot. Bonds5

About N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide

N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide (PubChem CID 91248403) has the molecular formula C23H19FN4O3S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide
PubChem CID91248403
Molecular FormulaC23H19FN4O3S2
Molecular Weight482.56 g/mol
Exact Mass482.09
IUPAC NameN-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide
SMILESCc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc3ncoc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H19FN4O3S2/c1-13-27-19(21(33-13)14-5-7-15(24)8-6-14)23(30)28-12-32-10-16(28)9-25-22(29)17-3-2-4-18-20(17)31-11-26-18/h2-8,11,16H,9-10,12H2,1H3,(H,25,29)/t16-/m1/s1
InChIKeyWFUJUKHFQWLHQZ-MRXNPFEDSA-N
XLogP4.34
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide (CID 91248403) is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide is Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc3ncoc23)c(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide?
The InChIKey is WFUJUKHFQWLHQZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19FN4O3S2/c1-13-27-19(21(33-13)14-5-7-15(24)8-6-14)23(30)28-12-32-10-16(28)9-25-22(29)17-3-2-4-18-20(17)31-11-26-18/h2-8,11,16H,9-10,12H2,1H3,(H,25,29)/t16-/m1/s1.
What are the key properties of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide?
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 91248403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).