N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide

C22H16N4O2S — CID 10179106

IUPACN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)c4ccsc4)c3)oc2c1
InChIInChI=1S/C22H16N4O2S/c1-13-5-6-18-19(9-13)28-22(25-18)17-11-23-26-20(17)14-3-2-4-16(10-14)24-21(27)15-7-8-29-12-15/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyKKOYCYFYEAVYCN-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.51
Rot. Bonds4

About N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide

N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide (PubChem CID 10179106) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide
PubChem CID10179106
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC NameN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)c4ccsc4)c3)oc2c1
InChIInChI=1S/C22H16N4O2S/c1-13-5-6-18-19(9-13)28-22(25-18)17-11-23-26-20(17)14-3-2-4-16(10-14)24-21(27)15-7-8-29-12-15/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyKKOYCYFYEAVYCN-UHFFFAOYSA-N
XLogP5.51
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide (CID 10179106) is N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide is Cc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)c4ccsc4)c3)oc2c1.
What is the InChIKey of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide?
The InChIKey is KKOYCYFYEAVYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-13-5-6-18-19(9-13)28-22(25-18)17-11-23-26-20(17)14-3-2-4-16(10-14)24-21(27)15-7-8-29-12-15/h2-12H,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide?
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 10179106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).