N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C33H30N6O4S — CID 11949621

IUPACN-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCOC1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(Oc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C33H30N6O4S/c1-42-24-15-17-38(18-16-24)19-21-7-9-22(10-8-21)36-31(40)29-28-27-30(34-20-35-32(27)44-29)39(33(41)37-28)23-11-13-26(14-12-23)43-25-5-3-2-4-6-25/h2-14,20,24H,15-19H2,1H3,(H,36,40)(H,37,41)
InChIKeyCIZXSGRQVORZDU-UHFFFAOYSA-N
MW606.71 g/mol
LogP7.03
Rot. Bonds8

About N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 11949621) has the molecular formula C33H30N6O4S and a molecular weight of 606.71 g/mol. Its IUPAC name is N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID11949621
Molecular FormulaC33H30N6O4S
Molecular Weight606.71 g/mol
Exact Mass606.20
IUPAC NameN-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCOC1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(Oc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C33H30N6O4S/c1-42-24-15-17-38(18-16-24)19-21-7-9-22(10-8-21)36-31(40)29-28-27-30(34-20-35-32(27)44-29)39(33(41)37-28)23-11-13-26(14-12-23)43-25-5-3-2-4-6-25/h2-14,20,24H,15-19H2,1H3,(H,36,40)(H,37,41)
InChIKeyCIZXSGRQVORZDU-UHFFFAOYSA-N
XLogP7.03
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 11949621) is N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COC1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(Oc4ccccc4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is CIZXSGRQVORZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O4S/c1-42-24-15-17-38(18-16-24)19-21-7-9-22(10-8-21)36-31(40)29-28-27-30(34-20-35-32(27)44-29)39(33(41)37-28)23-11-13-26(14-12-23)43-25-5-3-2-4-6-25/h2-14,20,24H,15-19H2,1H3,(H,36,40)(H,37,41).
What are the key properties of N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 606.71 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 11949621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).