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

C31H37N7O5 — CID 71659225

IUPACN-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCCCCc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)n[nH]3)cc2)no1
InChIInChI=1S/C31H37N7O5/c1-2-3-4-26-19-29(37-43-26)34-31(40)32-21-22-5-7-23(8-6-22)27-20-28(36-35-27)33-30(39)24-9-11-25(12-10-24)42-18-15-38-13-16-41-17-14-38/h5-12,19-20H,2-4,13-18,21H2,1H3,(H2,32,34,37,40)(H2,33,35,36,39)
InChIKeyGNHLNAPJQZJKRK-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.69
Rot. Bonds13

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

N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 71659225) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
PubChem CID71659225
Molecular FormulaC31H37N7O5
Molecular Weight587.68 g/mol
Exact Mass587.29
IUPAC NameN-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCCCCc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)n[nH]3)cc2)no1
InChIInChI=1S/C31H37N7O5/c1-2-3-4-26-19-29(37-43-26)34-31(40)32-21-22-5-7-23(8-6-22)27-20-28(36-35-27)33-30(39)24-9-11-25(12-10-24)42-18-15-38-13-16-41-17-14-38/h5-12,19-20H,2-4,13-18,21H2,1H3,(H2,32,34,37,40)(H2,33,35,36,39)
InChIKeyGNHLNAPJQZJKRK-UHFFFAOYSA-N
XLogP4.69
TPSA146.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 70654560
benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid
CID 70655071
benzyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697987
N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 70660510
N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 70655062
N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 70654775
ethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158283816
3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide
CID 70654916
methyl 4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzoate
CID 58930518
1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 70660524
benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70655056
4-butoxy-N-[2-(4-morpholin-4-ylbutylamino)-2-oxoethyl]benzamide
CID 55848187

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 71659225) is N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is CCCCc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)n[nH]3)cc2)no1.
What is the InChIKey of N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is GNHLNAPJQZJKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-2-3-4-26-19-29(37-43-26)34-31(40)32-21-22-5-7-23(8-6-22)27-20-28(36-35-27)33-30(39)24-9-11-25(12-10-24)42-18-15-38-13-16-41-17-14-38/h5-12,19-20H,2-4,13-18,21H2,1H3,(H2,32,34,37,40)(H2,33,35,36,39).
What are the key properties of N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 587.68 g/mol, XLogP of 4.69, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 71659225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).