N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

C28H31N7O4 — CID 70655144

IUPACN-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)n[nH]3)cc2)no1
InChIInChI=1S/C28H31N7O4/c1-19-16-26(34-39-19)31-28(37)29-18-20-4-6-21(7-5-20)24-17-25(33-32-24)30-27(36)22-8-10-23(11-9-22)38-15-14-35-12-2-3-13-35/h4-11,16-17H,2-3,12-15,18H2,1H3,(H2,29,31,34,37)(H2,30,32,33,36)
InChIKeyUJRPKHCIGIVEGA-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.42
Rot. Bonds10

About N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 70655144) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID70655144
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC NameN-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)n[nH]3)cc2)no1
InChIInChI=1S/C28H31N7O4/c1-19-16-26(34-39-19)31-28(37)29-18-20-4-6-21(7-5-20)24-17-25(33-32-24)30-27(36)22-8-10-23(11-9-22)38-15-14-35-12-2-3-13-35/h4-11,16-17H,2-3,12-15,18H2,1H3,(H2,29,31,34,37)(H2,30,32,33,36)
InChIKeyUJRPKHCIGIVEGA-UHFFFAOYSA-N
XLogP4.42
TPSA137.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (CID 70655144) is N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is Cc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)n[nH]3)cc2)no1.
What is the InChIKey of N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is UJRPKHCIGIVEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-19-16-26(34-39-19)31-28(37)29-18-20-4-6-21(7-5-20)24-17-25(33-32-24)30-27(36)22-8-10-23(11-9-22)38-15-14-35-12-2-3-13-35/h4-11,16-17H,2-3,12-15,18H2,1H3,(H2,29,31,34,37)(H2,30,32,33,36).
What are the key properties of N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 529.60 g/mol, XLogP of 4.42, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 70655144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).