1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide

C28H26N4O5S2 — CID 171518634

IUPAC1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2c(CNC(=O)C3(C)CC3)cc3cc(-c4ccon4)c(OCc4cscn4)cc32)cc1
InChIInChI=1S/C28H26N4O5S2/c1-18-3-5-22(6-4-18)39(34,35)32-21(14-29-27(33)28(2)8-9-28)11-19-12-23(24-7-10-37-31-24)26(13-25(19)32)36-15-20-16-38-17-30-20/h3-7,10-13,16-17H,8-9,14-15H2,1-2H3,(H,29,33)
InChIKeyONLWKYNGBOWLGX-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.29
Rot. Bonds9

About 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide

1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 171518634) has the molecular formula C28H26N4O5S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide
PubChem CID171518634
Molecular FormulaC28H26N4O5S2
Molecular Weight562.67 g/mol
Exact Mass562.13
IUPAC Name1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2c(CNC(=O)C3(C)CC3)cc3cc(-c4ccon4)c(OCc4cscn4)cc32)cc1
InChIInChI=1S/C28H26N4O5S2/c1-18-3-5-22(6-4-18)39(34,35)32-21(14-29-27(33)28(2)8-9-28)11-19-12-23(24-7-10-37-31-24)26(13-25(19)32)36-15-20-16-38-17-30-20/h3-7,10-13,16-17H,8-9,14-15H2,1-2H3,(H,29,33)
InChIKeyONLWKYNGBOWLGX-UHFFFAOYSA-N
XLogP5.29
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

[5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol
CID 171519218
[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
CID 174242692
1-methyl-N-(1,2-oxazol-3-ylmethyl)cyclopropane-1-carboxamide
CID 131086599
1-methyl-N-[[6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide
CID 171518196
methyl 6-methoxy-1-(4-methylphenyl)sulfonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-5-carboxylate
CID 171517975
tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate
CID 171518563
[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
CID 174242758
N-[[6-(aminomethyl)-5-chloro-1-(4-methylphenyl)sulfanylindol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519401
2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
CID 102502829
tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate
CID 142504316
2-methyl-N-[[5-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 63326599
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 135298225

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide (CID 171518634) is 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide is Cc1ccc(S(=O)(=O)n2c(CNC(=O)C3(C)CC3)cc3cc(-c4ccon4)c(OCc4cscn4)cc32)cc1.
What is the InChIKey of 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is ONLWKYNGBOWLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S2/c1-18-3-5-22(6-4-18)39(34,35)32-21(14-29-27(33)28(2)8-9-28)11-19-12-23(24-7-10-37-31-24)26(13-25(19)32)36-15-20-16-38-17-30-20/h3-7,10-13,16-17H,8-9,14-15H2,1-2H3,(H,29,33).
What are the key properties of 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide?
1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[1-(4-methylphenyl)sulfonyl-5-(1,2-oxazol-3-yl)-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171518634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).