1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea

C26H39N5O4S — CID 91563773

IUPAC1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea
SMILESCCc1cc(NC(=O)NCCN2CCC(CCNS(=O)(=O)c3ccc(OC)cc3)CC2)cc(CC)n1
InChIInChI=1S/C26H39N5O4S/c1-4-21-18-23(19-22(5-2)29-21)30-26(32)27-14-17-31-15-11-20(12-16-31)10-13-28-36(33,34)25-8-6-24(35-3)7-9-25/h6-9,18-20,28H,4-5,10-17H2,1-3H3,(H2,27,29,30,32)
InChIKeyCVMMJSYUVOJGHZ-UHFFFAOYSA-N
MW517.70 g/mol
LogP3.42
Rot. Bonds12

About 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea

1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea (PubChem CID 91563773) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea
PubChem CID91563773
Molecular FormulaC26H39N5O4S
Molecular Weight517.70 g/mol
Exact Mass517.27
IUPAC Name1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea
SMILESCCc1cc(NC(=O)NCCN2CCC(CCNS(=O)(=O)c3ccc(OC)cc3)CC2)cc(CC)n1
InChIInChI=1S/C26H39N5O4S/c1-4-21-18-23(19-22(5-2)29-21)30-26(32)27-14-17-31-15-11-20(12-16-31)10-13-28-36(33,34)25-8-6-24(35-3)7-9-25/h6-9,18-20,28H,4-5,10-17H2,1-3H3,(H2,27,29,30,32)
InChIKeyCVMMJSYUVOJGHZ-UHFFFAOYSA-N
XLogP3.42
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea?
The IUPAC name of 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea (CID 91563773) is 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea is CCc1cc(NC(=O)NCCN2CCC(CCNS(=O)(=O)c3ccc(OC)cc3)CC2)cc(CC)n1.
What is the InChIKey of 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea?
The InChIKey is CVMMJSYUVOJGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4S/c1-4-21-18-23(19-22(5-2)29-21)30-26(32)27-14-17-31-15-11-20(12-16-31)10-13-28-36(33,34)25-8-6-24(35-3)7-9-25/h6-9,18-20,28H,4-5,10-17H2,1-3H3,(H2,27,29,30,32).
What are the key properties of 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea?
1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea has a molecular weight of 517.70 g/mol, XLogP of 3.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethyl-4-pyridinyl)-3-[2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]ethyl]urea is sourced from PubChem (CID 91563773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).