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

C26H27ClN8O3 — CID 70655066

IUPAC3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide
SMILESCc1cc(NC(=O)Nc2ccc(-c3cc(C(=O)Nc4ccn[nH]4)ccc3N3CCN(C)CC3)cc2Cl)no1
InChIInChI=1S/C26H27ClN8O3/c1-16-13-24(33-38-16)31-26(37)29-21-5-3-17(15-20(21)27)19-14-18(25(36)30-23-7-8-28-32-23)4-6-22(19)35-11-9-34(2)10-12-35/h3-8,13-15H,9-12H2,1-2H3,(H2,28,30,32,36)(H2,29,31,33,37)
InChIKeyLHMZZJLJKFUGAC-UHFFFAOYSA-N
MW535.01 g/mol
LogP4.67
Rot. Bonds6

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

3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 70655066) has the molecular formula C26H27ClN8O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is 3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide
PubChem CID70655066
Molecular FormulaC26H27ClN8O3
Molecular Weight535.01 g/mol
Exact Mass534.19
IUPAC Name3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide
SMILESCc1cc(NC(=O)Nc2ccc(-c3cc(C(=O)Nc4ccn[nH]4)ccc3N3CCN(C)CC3)cc2Cl)no1
InChIInChI=1S/C26H27ClN8O3/c1-16-13-24(33-38-16)31-26(37)29-21-5-3-17(15-20(21)27)19-14-18(25(36)30-23-7-8-28-32-23)4-6-22(19)35-11-9-34(2)10-12-35/h3-8,13-15H,9-12H2,1-2H3,(H2,28,30,32,36)(H2,29,31,33,37)
InChIKeyLHMZZJLJKFUGAC-UHFFFAOYSA-N
XLogP4.67
TPSA131.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.01
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide
CID 88876352
1-(2,5-dichloro-4-methylphenyl)-3-(1H-pyrazol-5-yl)urea
CID 166226394
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302195
1-(2-hydroxy-4-methylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108812172
6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109325856
5-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 39727257
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109084410
N-(2,4-dichlorophenyl)-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyridine-4-carboxamide
CID 109178937
N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 43142437
3-(azepan-1-ylsulfonyl)-4-chloro-N-(1H-pyrazol-5-yl)benzamide
CID 47835425
3-chloro-4-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 110764772
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326340

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide (CID 70655066) is 3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide is Cc1cc(NC(=O)Nc2ccc(-c3cc(C(=O)Nc4ccn[nH]4)ccc3N3CCN(C)CC3)cc2Cl)no1.
What is the InChIKey of 3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is LHMZZJLJKFUGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O3/c1-16-13-24(33-38-16)31-26(37)29-21-5-3-17(15-20(21)27)19-14-18(25(36)30-23-7-8-28-32-23)4-6-22(19)35-11-9-34(2)10-12-35/h3-8,13-15H,9-12H2,1-2H3,(H2,28,30,32,36)(H2,29,31,33,37).
What are the key properties of 3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide?
3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 535.01 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-(4-methylpiperazin-1-yl)-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 70655066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).