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

C27H30N8O3 — CID 70661441

IUPACN-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)cc2C)no1
InChIInChI=1S/C27H30N8O3/c1-17-14-20(6-9-22(17)28-27(37)30-25-15-18(2)38-33-25)23-16-24(32-31-23)29-26(36)19-4-7-21(8-5-19)35-12-10-34(3)11-13-35/h4-9,14-16H,10-13H2,1-3H3,(H2,28,30,33,37)(H2,29,31,32,36)
InChIKeyMZOIOQHNRFBXRZ-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.33
Rot. Bonds6

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

N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 70661441) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID70661441
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC NameN-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)cc2C)no1
InChIInChI=1S/C27H30N8O3/c1-17-14-20(6-9-22(17)28-27(37)30-25-15-18(2)38-33-25)23-16-24(32-31-23)29-26(36)19-4-7-21(8-5-19)35-12-10-34(3)11-13-35/h4-9,14-16H,10-13H2,1-3H3,(H2,28,30,33,37)(H2,29,31,32,36)
InChIKeyMZOIOQHNRFBXRZ-UHFFFAOYSA-N
XLogP4.33
TPSA131.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 70661441) is N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)cc2C)no1.
What is the InChIKey of N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is MZOIOQHNRFBXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-17-14-20(6-9-22(17)28-27(37)30-25-15-18(2)38-33-25)23-16-24(32-31-23)29-26(36)19-4-7-21(8-5-19)35-12-10-34(3)11-13-35/h4-9,14-16H,10-13H2,1-3H3,(H2,28,30,33,37)(H2,29,31,32,36).
What are the key properties of N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 514.59 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 70661441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).