1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea

C30H27F3N4O2S — CID 67015027

IUPAC1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea
SMILESCc1csc(NC(=O)Nc2ccc(C(=O)/C=C/c3cc(N4CCCCC4)c4cc(C(F)(F)F)ccc4n3)cc2)c1
InChIInChI=1S/C30H27F3N4O2S/c1-19-15-28(40-18-19)36-29(39)35-22-8-5-20(6-9-22)27(38)12-10-23-17-26(37-13-3-2-4-14-37)24-16-21(30(31,32)33)7-11-25(24)34-23/h5-12,15-18H,2-4,13-14H2,1H3,(H2,35,36,39)/b12-10+
InChIKeyLQKSDUSMDKSACE-ZRDIBKRKSA-N
MW564.63 g/mol
LogP8.15
Rot. Bonds6

About 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea

1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea (PubChem CID 67015027) has the molecular formula C30H27F3N4O2S and a molecular weight of 564.63 g/mol. Its IUPAC name is 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea
PubChem CID67015027
Molecular FormulaC30H27F3N4O2S
Molecular Weight564.63 g/mol
Exact Mass564.18
IUPAC Name1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea
SMILESCc1csc(NC(=O)Nc2ccc(C(=O)/C=C/c3cc(N4CCCCC4)c4cc(C(F)(F)F)ccc4n3)cc2)c1
InChIInChI=1S/C30H27F3N4O2S/c1-19-15-28(40-18-19)36-29(39)35-22-8-5-20(6-9-22)27(38)12-10-23-17-26(37-13-3-2-4-14-37)24-16-21(30(31,32)33)7-11-25(24)34-23/h5-12,15-18H,2-4,13-14H2,1H3,(H2,35,36,39)/b12-10+
InChIKeyLQKSDUSMDKSACE-ZRDIBKRKSA-N
XLogP8.15
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2808215
ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
CID 67014201
4-morpholin-4-yl-2-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-1-enyl]quinoline-6-carboxylic acid
CID 141127616
2-methyl-4-piperidin-1-ylquinoline-6-carboxylic acid
CID 7137984
[4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid
CID 69311825
thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
CID 67013987
1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 1064185
N-(4-hydroxyphenyl)-6-methyl-4-piperidin-1-ylquinoline-2-carboxamide
CID 53020840
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42660816
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 24991972
1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 89443327
N-(4-propyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-4-(trifluoromethyl)benzamide
CID 154789452

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea?
The IUPAC name of 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea (CID 67015027) is 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea.
What is the SMILES notation for 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea?
The canonical SMILES for 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea is Cc1csc(NC(=O)Nc2ccc(C(=O)/C=C/c3cc(N4CCCCC4)c4cc(C(F)(F)F)ccc4n3)cc2)c1.
What is the InChIKey of 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea?
The InChIKey is LQKSDUSMDKSACE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H27F3N4O2S/c1-19-15-28(40-18-19)36-29(39)35-22-8-5-20(6-9-22)27(38)12-10-23-17-26(37-13-3-2-4-14-37)24-16-21(30(31,32)33)7-11-25(24)34-23/h5-12,15-18H,2-4,13-14H2,1H3,(H2,35,36,39)/b12-10+.
What are the key properties of 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea?
1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea has a molecular weight of 564.63 g/mol, XLogP of 8.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiophen-2-yl)-3-[4-[(E)-3-[4-piperidin-1-yl-6-(trifluoromethyl)quinolin-2-yl]prop-2-enoyl]phenyl]urea is sourced from PubChem (CID 67015027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).