16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C35H36N8O6S — CID 138805989

IUPAC16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1cc(CC(=O)N2CCc3c4ncn3CC(=O)NCCN(C(=O)c3ccc5scnc5c3)CC(=O)NCCCOc3cccc(c3)C42)on1
InChIInChI=1S/C35H36N8O6S/c1-22-14-26(49-40-22)17-32(46)43-11-8-28-33-34(43)23-4-2-5-25(15-23)48-13-3-9-36-30(44)18-41(12-10-37-31(45)19-42(28)20-38-33)35(47)24-6-7-29-27(16-24)39-21-50-29/h2,4-7,14-16,20-21,34H,3,8-13,17-19H2,1H3,(H,36,44)(H,37,45)
InChIKeyCHEVJQMNZIDSIT-UHFFFAOYSA-N
MW696.79 g/mol
LogP2.66
Rot. Bonds3

About 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138805989) has the molecular formula C35H36N8O6S and a molecular weight of 696.79 g/mol. Its IUPAC name is 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID138805989
Molecular FormulaC35H36N8O6S
Molecular Weight696.79 g/mol
Exact Mass696.25
IUPAC Name16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1cc(CC(=O)N2CCc3c4ncn3CC(=O)NCCN(C(=O)c3ccc5scnc5c3)CC(=O)NCCCOc3cccc(c3)C42)on1
InChIInChI=1S/C35H36N8O6S/c1-22-14-26(49-40-22)17-32(46)43-11-8-28-33-34(43)23-4-2-5-25(15-23)48-13-3-9-36-30(44)18-41(12-10-37-31(45)19-42(28)20-38-33)35(47)24-6-7-29-27(16-24)39-21-50-29/h2,4-7,14-16,20-21,34H,3,8-13,17-19H2,1H3,(H,36,44)(H,37,45)
InChIKeyCHEVJQMNZIDSIT-UHFFFAOYSA-N
XLogP2.66
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.79
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Related Compounds

2-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-1,3-thiazol-5-yl]-N-methylacetamide
CID 167061394
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 167061514
[1-[(1S,2S)-2-aminocyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone
CID 57743913
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 167061754
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-1-(4-methoxyphenyl)-6-oxopiperidin-2-yl]benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 167061757
[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone
CID 169163651
[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone
CID 169163822
1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,3-benzothiazol-2-yl)ethanone
CID 169164160
1-[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,3-benzothiazol-2-yl)ethanone
CID 169164466
propan-2-yl N-[5-[2-[7-[2-[[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]heptylamino]-1,3-benzothiazol-6-yl]-3-pyridinyl]-N-methylcarbamate
CID 176154401
propan-2-yl N-[5-[2-[4-[2-[[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butylamino]-1,3-benzothiazol-6-yl]-3-pyridinyl]-N-methylcarbamate
CID 176154427
propan-2-yl N-[5-[2-[5-[2-[[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylamino]-1,3-benzothiazol-6-yl]-3-pyridinyl]-N-methylcarbamate
CID 176154454

Frequently Asked Questions

What is the IUPAC name of 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138805989) is 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is Cc1cc(CC(=O)N2CCc3c4ncn3CC(=O)NCCN(C(=O)c3ccc5scnc5c3)CC(=O)NCCCOc3cccc(c3)C42)on1.
What is the InChIKey of 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is CHEVJQMNZIDSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O6S/c1-22-14-26(49-40-22)17-32(46)43-11-8-28-33-34(43)23-4-2-5-25(15-23)48-13-3-9-36-30(44)18-41(12-10-37-31(45)19-42(28)20-38-33)35(47)24-6-7-29-27(16-24)39-21-50-29/h2,4-7,14-16,20-21,34H,3,8-13,17-19H2,1H3,(H,36,44)(H,37,45).
What are the key properties of 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 696.79 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1,3-benzothiazole-5-carbonyl)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138805989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).