1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea

C26H29N5O2S — CID 150578228

IUPAC1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea
SMILESCCn1cc(NC(=O)NCc2ccccc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIInChI=1S/C26H29N5O2S/c1-2-31-17-23(29-26(32)27-15-19-6-4-3-5-7-19)22-14-20(8-9-24(22)31)25-28-21(18-34-25)16-30-10-12-33-13-11-30/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H2,27,29,32)
InChIKeyINGUMQMXZXXRGY-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.94
Rot. Bonds7

About 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea

1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea (PubChem CID 150578228) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea
PubChem CID150578228
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea
SMILESCCn1cc(NC(=O)NCc2ccccc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIInChI=1S/C26H29N5O2S/c1-2-31-17-23(29-26(32)27-15-19-6-4-3-5-7-19)22-14-20(8-9-24(22)31)25-28-21(18-34-25)16-30-10-12-33-13-11-30/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H2,27,29,32)
InChIKeyINGUMQMXZXXRGY-UHFFFAOYSA-N
XLogP4.94
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(Dimethylamino)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]urea
CID 163286306
1-[4-[1-(2-Methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-3-(1-methylpyrrolidin-3-yl)urea
CID 163286325
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-(dimethylamino)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]pyrrolidine-1-carboxamide
CID 163286350
1-[5-[4-[[Bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 162652971
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea?
The IUPAC name of 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea (CID 150578228) is 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea?
The canonical SMILES for 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea is CCn1cc(NC(=O)NCc2ccccc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21.
What is the InChIKey of 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea?
The InChIKey is INGUMQMXZXXRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-2-31-17-23(29-26(32)27-15-19-6-4-3-5-7-19)22-14-20(8-9-24(22)31)25-28-21(18-34-25)16-30-10-12-33-13-11-30/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H2,27,29,32).
What are the key properties of 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea?
1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea has a molecular weight of 475.62 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]urea is sourced from PubChem (CID 150578228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).