1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea

C30H33FN6O5S — CID 66813795

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea
SMILESCc1noc(C)c1N(C(=O)Nc1ccc(F)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C30H33FN6O5S/c1-20-29(21(2)42-34-20)37(30(38)33-24-7-5-23(31)6-8-24)26-14-16-36(17-15-26)19-22-4-13-28(32-18-22)41-27-11-9-25(10-12-27)35-43(3,39)40/h4-13,18,26,35H,14-17,19H2,1-3H3,(H,33,38)
InChIKeyHXYUZOZWDCQOLG-UHFFFAOYSA-N
MW608.70 g/mol
LogP5.69
Rot. Bonds9

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea (PubChem CID 66813795) has the molecular formula C30H33FN6O5S and a molecular weight of 608.70 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea
PubChem CID66813795
Molecular FormulaC30H33FN6O5S
Molecular Weight608.70 g/mol
Exact Mass608.22
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea
SMILESCc1noc(C)c1N(C(=O)Nc1ccc(F)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C30H33FN6O5S/c1-20-29(21(2)42-34-20)37(30(38)33-24-7-5-23(31)6-8-24)26-14-16-36(17-15-26)19-22-4-13-28(32-18-22)41-27-11-9-25(10-12-27)35-43(3,39)40/h4-13,18,26,35H,14-17,19H2,1-3H3,(H,33,38)
InChIKeyHXYUZOZWDCQOLG-UHFFFAOYSA-N
XLogP5.69
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea (CID 66813795) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea is Cc1noc(C)c1N(C(=O)Nc1ccc(F)cc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea?
The InChIKey is HXYUZOZWDCQOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O5S/c1-20-29(21(2)42-34-20)37(30(38)33-24-7-5-23(31)6-8-24)26-14-16-36(17-15-26)19-22-4-13-28(32-18-22)41-27-11-9-25(10-12-27)35-43(3,39)40/h4-13,18,26,35H,14-17,19H2,1-3H3,(H,33,38).
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea has a molecular weight of 608.70 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 66813795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).