4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide

C37H36N10O4 — CID 173151347

IUPAC4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide
SMILESCc1ccc(NC(=O)C(NC(=O)c2ccc(C)c(Nc3ncc(-c4cccnc4)o3)c2)N2CCNCC2)cc1Nc1ncc(-c2cccnc2)o1
InChIInChI=1S/C37H36N10O4/c1-23-7-9-25(17-29(23)44-36-41-21-31(50-36)26-5-3-11-39-19-26)34(48)46-33(47-15-13-38-14-16-47)35(49)43-28-10-8-24(2)30(18-28)45-37-42-22-32(51-37)27-6-4-12-40-20-27/h3-12,17-22,33,38H,13-16H2,1-2H3,(H,41,44)(H,42,45)(H,43,49)(H,46,48)
InChIKeyIVRWTYDDSZRZKH-UHFFFAOYSA-N
MW684.76 g/mol
LogP5.49
Rot. Bonds11

About 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide

4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide (PubChem CID 173151347) has the molecular formula C37H36N10O4 and a molecular weight of 684.76 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide
PubChem CID173151347
Molecular FormulaC37H36N10O4
Molecular Weight684.76 g/mol
Exact Mass684.29
IUPAC Name4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide
SMILESCc1ccc(NC(=O)C(NC(=O)c2ccc(C)c(Nc3ncc(-c4cccnc4)o3)c2)N2CCNCC2)cc1Nc1ncc(-c2cccnc2)o1
InChIInChI=1S/C37H36N10O4/c1-23-7-9-25(17-29(23)44-36-41-21-31(50-36)26-5-3-11-39-19-26)34(48)46-33(47-15-13-38-14-16-47)35(49)43-28-10-8-24(2)30(18-28)45-37-42-22-32(51-37)27-6-4-12-40-20-27/h3-12,17-22,33,38H,13-16H2,1-2H3,(H,41,44)(H,42,45)(H,43,49)(H,46,48)
InChIKeyIVRWTYDDSZRZKH-UHFFFAOYSA-N
XLogP5.49
TPSA175.37 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.76
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-piperazin-1-ylpropanamide
CID 11246764
4-methyl-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]pentanamide
CID 11371968
1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11305537
1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea
CID 89327547
1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 158834841
4-methyl-1-N-(5-phenyl-1,3-oxazol-2-yl)-3-N-(5-pyridin-4-yl-1,3-oxazol-2-yl)benzene-1,3-diamine
CID 11395732
4-[2-(5-acetyl-2-methylanilino)-1,3-oxazol-5-yl]benzamide
CID 11965524
methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 10188302
3-[(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-(3-methylphenyl)benzamide
CID 164995255
4-(2-cyano-1,3-oxazol-5-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25124216
4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-pyridin-3-ylbenzamide
CID 70992760
N-[4-(dideuteriomethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 87501690

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide (CID 173151347) is 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide is Cc1ccc(NC(=O)C(NC(=O)c2ccc(C)c(Nc3ncc(-c4cccnc4)o3)c2)N2CCNCC2)cc1Nc1ncc(-c2cccnc2)o1.
What is the InChIKey of 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide?
The InChIKey is IVRWTYDDSZRZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N10O4/c1-23-7-9-25(17-29(23)44-36-41-21-31(50-36)26-5-3-11-39-19-26)34(48)46-33(47-15-13-38-14-16-47)35(49)43-28-10-8-24(2)30(18-28)45-37-42-22-32(51-37)27-6-4-12-40-20-27/h3-12,17-22,33,38H,13-16H2,1-2H3,(H,41,44)(H,42,45)(H,43,49)(H,46,48).
What are the key properties of 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide?
4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide has a molecular weight of 684.76 g/mol, XLogP of 5.49, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide is sourced from PubChem (CID 173151347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).