1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea

C29H35F3N8O3S — CID 67057186

IUPAC1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea
SMILESCCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnc(C)o3)cnc2OCCN(C(C)C)C(C)C)cn1
InChIInChI=1S/C29H35F3N8O3S/c1-7-8-33-28(41)37-24-12-21(27-36-23(15-44-27)29(30,31)32)22(14-34-24)20-11-19(25-39-38-18(6)43-25)13-35-26(20)42-10-9-40(16(2)3)17(4)5/h11-17H,7-10H2,1-6H3,(H2,33,34,37,41)
InChIKeyCMTCQFYHXLVEKH-UHFFFAOYSA-N
MW632.71 g/mol
LogP6.67
Rot. Bonds12

About 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea

1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea (PubChem CID 67057186) has the molecular formula C29H35F3N8O3S and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea.

Molecular Properties

Compound Name1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea
PubChem CID67057186
Molecular FormulaC29H35F3N8O3S
Molecular Weight632.71 g/mol
Exact Mass632.25
IUPAC Name1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea
SMILESCCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnc(C)o3)cnc2OCCN(C(C)C)C(C)C)cn1
InChIInChI=1S/C29H35F3N8O3S/c1-7-8-33-28(41)37-24-12-21(27-36-23(15-44-27)29(30,31)32)22(14-34-24)20-11-19(25-39-38-18(6)43-25)13-35-26(20)42-10-9-40(16(2)3)17(4)5/h11-17H,7-10H2,1-6H3,(H2,33,34,37,41)
InChIKeyCMTCQFYHXLVEKH-UHFFFAOYSA-N
XLogP6.67
TPSA131.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea?
The IUPAC name of 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea (CID 67057186) is 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea.
What is the SMILES notation for 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea?
The canonical SMILES for 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea is CCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnc(C)o3)cnc2OCCN(C(C)C)C(C)C)cn1.
What is the InChIKey of 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea?
The InChIKey is CMTCQFYHXLVEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O3S/c1-7-8-33-28(41)37-24-12-21(27-36-23(15-44-27)29(30,31)32)22(14-34-24)20-11-19(25-39-38-18(6)43-25)13-35-26(20)42-10-9-40(16(2)3)17(4)5/h11-17H,7-10H2,1-6H3,(H2,33,34,37,41).
What are the key properties of 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea?
1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea has a molecular weight of 632.71 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2-[di(propan-2-yl)amino]ethoxy]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea is sourced from PubChem (CID 67057186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).