1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea

C26H30FN5O3S — CID 162652971

IUPAC1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN(CCO)CCO)cs3)ccc21
InChIInChI=1S/C26H30FN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)
InChIKeyWNJCSMCNGNQFOO-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.03
Rot. Bonds11

About 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea

1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 162652971) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID162652971
Molecular FormulaC26H30FN5O3S
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN(CCO)CCO)cs3)ccc21
InChIInChI=1S/C26H30FN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)
InChIKeyWNJCSMCNGNQFOO-UHFFFAOYSA-N
XLogP4.03
TPSA102.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-Benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea
CID 150578228
1-[(4-Chlorophenyl)methyl]-3-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]urea
CID 150645369
1-[1-Ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 152546282
benzyl N-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]carbamate
CID 153532944
(3,4-difluorophenyl)methyl N-[1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]carbamate
CID 156016482
1-[1-Ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 162653239
ATX inhibitor 19
CID 162658717
1-[1-Ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 162664883
(3,4-difluorophenyl)methyl N-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]carbamate
CID 168270409
1-[1-Ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 168271064
1-[(4-Chlorophenyl)methyl]-3-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]urea
CID 168276064
1-[(4-Chlorophenyl)methyl]-3-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]urea
CID 168276100

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea (CID 162652971) is 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea is CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN(CCO)CCO)cs3)ccc21.
What is the InChIKey of 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is WNJCSMCNGNQFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35).
What are the key properties of 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 511.62 g/mol, XLogP of 4.03, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 162652971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).