N-[4-[(4-fluoropiperidin-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

C32H27FN6O3S — CID 15940410

IUPACN-[4-[(4-fluoropiperidin-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
SMILESO=C(Nc1ccc(CN2CCC(F)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H27FN6O3S/c33-21-14-16-38(17-15-21)18-20-6-8-22(9-7-20)36-30(40)28-27-26-29(34-19-35-31(26)43-28)39(32(41)37-27)23-10-12-25(13-11-23)42-24-4-2-1-3-5-24/h1-13,19,21H,14-18H2,(H,36,40)(H,37,41)
InChIKeyHUPTVXRWHTZDBS-UHFFFAOYSA-N
MW594.67 g/mol
LogP7.35
Rot. Bonds7

About N-[4-[(4-fluoropiperidin-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-fluoropiperidin-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 15940410) has the molecular formula C32H27FN6O3S and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[4-[(4-fluoropiperidin-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-fluoropiperidin-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 CID15940410
Molecular FormulaC32H27FN6O3S
Molecular Weight594.67 g/mol
Exact Mass594.18
IUPAC NameN-[4-[(4-fluoropiperidin-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
SMILESO=C(Nc1ccc(CN2CCC(F)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H27FN6O3S/c33-21-14-16-38(17-15-21)18-20-6-8-22(9-7-20)36-30(40)28-27-26-29(34-19-35-31(26)43-28)39(32(41)37-27)23-10-12-25(13-11-23)42-24-4-2-1-3-5-24/h1-13,19,21H,14-18H2,(H,36,40)(H,37,41)
InChIKeyHUPTVXRWHTZDBS-UHFFFAOYSA-N
XLogP7.35
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluoropiperidin-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-fluoropiperidin-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 15940410) is N-[4-[(4-fluoropiperidin-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-fluoropiperidin-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-fluoropiperidin-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 O=C(Nc1ccc(CN2CCC(F)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[4-[(4-fluoropiperidin-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 HUPTVXRWHTZDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O3S/c33-21-14-16-38(17-15-21)18-20-6-8-22(9-7-20)36-30(40)28-27-26-29(34-19-35-31(26)43-28)39(32(41)37-27)23-10-12-25(13-11-23)42-24-4-2-1-3-5-24/h1-13,19,21H,14-18H2,(H,36,40)(H,37,41).
What are the key properties of N-[4-[(4-fluoropiperidin-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-fluoropiperidin-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 594.67 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluoropiperidin-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 15940410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).