3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea

C30H37N5O4S — CID 67038636

IUPAC3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4ccccn4)C(=O)NC4CCC4)CC3)cc2)cc1
InChIInChI=1S/C30H37N5O4S/c1-40(37,38)33-25-10-14-29(15-11-25)39-28-12-8-23(9-13-28)21-34-19-16-27(17-20-34)35(22-26-5-2-3-18-31-26)30(36)32-24-6-4-7-24/h2-3,5,8-15,18,24,27,33H,4,6-7,16-17,19-22H2,1H3,(H,32,36)
InChIKeyJHYFVCXDEVQJGB-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.97
Rot. Bonds10

About 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea

3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea (PubChem CID 67038636) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea
PubChem CID67038636
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4ccccn4)C(=O)NC4CCC4)CC3)cc2)cc1
InChIInChI=1S/C30H37N5O4S/c1-40(37,38)33-25-10-14-29(15-11-25)39-28-12-8-23(9-13-28)21-34-19-16-27(17-20-34)35(22-26-5-2-3-18-31-26)30(36)32-24-6-4-7-24/h2-3,5,8-15,18,24,27,33H,4,6-7,16-17,19-22H2,1H3,(H,32,36)
InChIKeyJHYFVCXDEVQJGB-UHFFFAOYSA-N
XLogP4.97
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea
CID 67038050
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
3-cyclohexyl-1-(3-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037954
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea
CID 66814164
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)urea;hydrochloride
CID 67038281
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea
CID 142688676
1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea
CID 142677027
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038237
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
CID 142676971
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038236

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea (CID 67038636) is 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(Cc4ccccn4)C(=O)NC4CCC4)CC3)cc2)cc1.
What is the InChIKey of 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea?
The InChIKey is JHYFVCXDEVQJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-40(37,38)33-25-10-14-29(15-11-25)39-28-12-8-23(9-13-28)21-34-19-16-27(17-20-34)35(22-26-5-2-3-18-31-26)30(36)32-24-6-4-7-24/h2-3,5,8-15,18,24,27,33H,4,6-7,16-17,19-22H2,1H3,(H,32,36).
What are the key properties of 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea?
3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea has a molecular weight of 563.72 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 67038636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).