tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate

C26H27N3O5S — CID 54069313

IUPACtert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OCn1c(C(=O)Nc2nc(-c3ccccc3)c(CCO)s2)cc2ccccc21
InChIInChI=1S/C26H27N3O5S/c1-26(2,3)34-25(32)33-16-29-19-12-8-7-11-18(19)15-20(29)23(31)28-24-27-22(21(35-24)13-14-30)17-9-5-4-6-10-17/h4-12,15,30H,13-14,16H2,1-3H3,(H,27,28,31)
InChIKeyMFGJTENZCJMXCA-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.46
Rot. Bonds7

About tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate

tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate (PubChem CID 54069313) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate
PubChem CID54069313
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Nametert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OCn1c(C(=O)Nc2nc(-c3ccccc3)c(CCO)s2)cc2ccccc21
InChIInChI=1S/C26H27N3O5S/c1-26(2,3)34-25(32)33-16-29-19-12-8-7-11-18(19)15-20(29)23(31)28-24-27-22(21(35-24)13-14-30)17-9-5-4-6-10-17/h4-12,15,30H,13-14,16H2,1-3H3,(H,27,28,31)
InChIKeyMFGJTENZCJMXCA-UHFFFAOYSA-N
XLogP5.46
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-tert-butyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4061770
tert-butyl 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetate
CID 134918163
1-benzyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]indole-2-carboxamide
CID 45494520
[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid
CID 153409448
1-ethyl-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)indole-2-carboxamide
CID 87039803
1-ethyl-N-(1,3-thiazol-2-yl)indole-2-carboxamide
CID 47335050
tert-butyl 4-[5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 59318081
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896
2,4-dichloro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 5013046
methyl 2-[2-[(2-amino-3-methoxypropanoyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate;hydrochloride
CID 120987195
methyl 2-[2-(4-aminopentanoylamino)-4-phenyl-1,3-thiazol-5-yl]acetate
CID 120561313
1-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-3-[5-(2-hydroxyethyl)-4-methylthiophen-2-yl]sulfonylurea
CID 42633831

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate?
The IUPAC name of tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate (CID 54069313) is tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate?
The canonical SMILES for tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate is CC(C)(C)OC(=O)OCn1c(C(=O)Nc2nc(-c3ccccc3)c(CCO)s2)cc2ccccc21.
What is the InChIKey of tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate?
The InChIKey is MFGJTENZCJMXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-26(2,3)34-25(32)33-16-29-19-12-8-7-11-18(19)15-20(29)23(31)28-24-27-22(21(35-24)13-14-30)17-9-5-4-6-10-17/h4-12,15,30H,13-14,16H2,1-3H3,(H,27,28,31).
What are the key properties of tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate?
tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate has a molecular weight of 493.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[[5-(2-hydroxyethyl)-4-phenyl-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]methyl carbonate is sourced from PubChem (CID 54069313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).