16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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

C37H37N7O6S — CID 139599288

IUPAC16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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
SMILESO=C1CN(C(=O)c2cnoc2-c2ccccc2)CCNC(=O)Cn2cnc3c2CCN(C(=O)Cc2cccs2)C3c2cccc(c2)OCCCN1
InChIInChI=1S/C37H37N7O6S/c45-31-22-42(37(48)29-21-41-50-36(29)25-7-2-1-3-8-25)16-14-39-32(46)23-43-24-40-34-30(43)12-15-44(33(47)20-28-11-5-18-51-28)35(34)26-9-4-10-27(19-26)49-17-6-13-38-31/h1-5,7-11,18-19,21,24,35H,6,12-17,20,22-23H2,(H,38,45)(H,39,46)
InChIKeyDTINAIPUTMZDQH-UHFFFAOYSA-N
MW707.81 g/mol
LogP3.47
Rot. Bonds4

About 16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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 139599288) has the molecular formula C37H37N7O6S and a molecular weight of 707.81 g/mol. Its IUPAC name is 16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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 CID139599288
Molecular FormulaC37H37N7O6S
Molecular Weight707.81 g/mol
Exact Mass707.25
IUPAC Name16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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
SMILESO=C1CN(C(=O)c2cnoc2-c2ccccc2)CCNC(=O)Cn2cnc3c2CCN(C(=O)Cc2cccs2)C3c2cccc(c2)OCCCN1
InChIInChI=1S/C37H37N7O6S/c45-31-22-42(37(48)29-21-41-50-36(29)25-7-2-1-3-8-25)16-14-39-32(46)23-43-24-40-34-30(43)12-15-44(33(47)20-28-11-5-18-51-28)35(34)26-9-4-10-27(19-26)49-17-6-13-38-31/h1-5,7-11,18-19,21,24,35H,6,12-17,20,22-23H2,(H,38,45)(H,39,46)
InChIKeyDTINAIPUTMZDQH-UHFFFAOYSA-N
XLogP3.47
TPSA151.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.81
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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

3-{[1-(difluoromethyl)-5-methyl-1H-pyrrol-2-yl]carbonyl}-16-[(3-methyl-5-isoxazolyl)acetyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139599445
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 51316238
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 133782036
16-(1,3-Benzothiazol-5-ylcarbonyl)-3-[(3-methyl-5-isoxazolyl)acetyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 138805989
16-(1-Benzofuran-2-ylcarbonyl)-3-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 138806462
20-[(3-Methyl-5-isoxazolyl)acetyl]-7-oxa-11,14,16,20-tetraazatetracyclo[12.6.1.1~2,6~.0~17,21~]docosa-2(22),3,5,15,17(21)-pentaen-12-one
CID 138806520
20-(5-Phenyl-1,2-oxazole-4-carbonyl)-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
CID 138808958
3-[3-(Methylthio)propanoyl]-16-[(5-phenyl-3-isoxazolyl)carbonyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 138809123
16-(1-Benzothiophene-2-carbonyl)-3-(2-methoxyacetyl)-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 138809482
3-[(3-Methyl-5-isoxazolyl)acetyl]-16-{[2-(methylthio)-3-pyridinyl]carbonyl}-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 138809501
3-[(3-methyl-5-isoxazolyl)acetyl]-16-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139599308
16-(3-thienylacetyl)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-23-oxa-3,8,10,13,16,19-hexaazatetracyclo[22.3.1.0~2,7~.0~6,10~]octacosa-1(28),6,8,24,26-pentaene-12,18-dione formate
CID 145929596

Frequently Asked Questions

What is the IUPAC name of 16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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 139599288) is 16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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 O=C1CN(C(=O)c2cnoc2-c2ccccc2)CCNC(=O)Cn2cnc3c2CCN(C(=O)Cc2cccs2)C3c2cccc(c2)OCCCN1.
What is the InChIKey of 16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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 DTINAIPUTMZDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O6S/c45-31-22-42(37(48)29-21-41-50-36(29)25-7-2-1-3-8-25)16-14-39-32(46)23-43-24-40-34-30(43)12-15-44(33(47)20-28-11-5-18-51-28)35(34)26-9-4-10-27(19-26)49-17-6-13-38-31/h1-5,7-11,18-19,21,24,35H,6,12-17,20,22-23H2,(H,38,45)(H,39,46).
What are the key properties of 16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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 707.81 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(2-thiophen-2-ylacetyl)-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 139599288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).