N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide

C46H52N8O8S — CID 142501204

IUPACN-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(CCC5(C)Cc6cc(NC(=O)c7csc(N8CCOCC8)n7)c(N7CCOCC7)cc6O5)c4)n3)c(N3CCOCC3)cc2O1
InChIInChI=1S/C46H52N8O8S/c1-45(2)25-30-21-33(37(23-39(30)61-45)52-8-14-57-15-9-52)48-41(55)35-27-60-43(50-35)29-5-7-47-32(20-29)4-6-46(3)26-31-22-34(38(24-40(31)62-46)53-10-16-58-17-11-53)49-42(56)36-28-63-44(51-36)54-12-18-59-19-13-54/h5,7,20-24,27-28H,4,6,8-19,25-26H2,1-3H3,(H,48,55)(H,49,56)
InChIKeyAIYOOSAEQAMDJP-UHFFFAOYSA-N
MW877.04 g/mol
LogP6.25
Rot. Bonds11

About N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 142501204) has the molecular formula C46H52N8O8S and a molecular weight of 877.04 g/mol. Its IUPAC name is N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID142501204
Molecular FormulaC46H52N8O8S
Molecular Weight877.04 g/mol
Exact Mass876.36
IUPAC NameN-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(CCC5(C)Cc6cc(NC(=O)c7csc(N8CCOCC8)n7)c(N7CCOCC7)cc6O5)c4)n3)c(N3CCOCC3)cc2O1
InChIInChI=1S/C46H52N8O8S/c1-45(2)25-30-21-33(37(23-39(30)61-45)52-8-14-57-15-9-52)48-41(55)35-27-60-43(50-35)29-5-7-47-32(20-29)4-6-46(3)26-31-22-34(38(24-40(31)62-46)53-10-16-58-17-11-53)49-42(56)36-28-63-44(51-36)54-12-18-59-19-13-54/h5,7,20-24,27-28H,4,6,8-19,25-26H2,1-3H3,(H,48,55)(H,49,56)
InChIKeyAIYOOSAEQAMDJP-UHFFFAOYSA-N
XLogP6.25
TPSA165.88 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.04
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 142501204) is N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide is CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(CCC5(C)Cc6cc(NC(=O)c7csc(N8CCOCC8)n7)c(N7CCOCC7)cc6O5)c4)n3)c(N3CCOCC3)cc2O1.
What is the InChIKey of N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is AIYOOSAEQAMDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N8O8S/c1-45(2)25-30-21-33(37(23-39(30)61-45)52-8-14-57-15-9-52)48-41(55)35-27-60-43(50-35)29-5-7-47-32(20-29)4-6-46(3)26-31-22-34(38(24-40(31)62-46)53-10-16-58-17-11-53)49-42(56)36-28-63-44(51-36)54-12-18-59-19-13-54/h5,7,20-24,27-28H,4,6,8-19,25-26H2,1-3H3,(H,48,55)(H,49,56).
What are the key properties of N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 877.04 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)-2-[2-[2-[2-methyl-6-morpholin-4-yl-5-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]-3H-1-benzofuran-2-yl]ethyl]-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 142501204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).