N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide

C25H27N5OS — CID 46298924

IUPACN-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCN(c2ncnc3c2sc2ncccc23)CC1
InChIInChI=1S/C25H27N5OS/c1-17(9-10-18-6-3-2-4-7-18)29-24(31)19-11-14-30(15-12-19)23-22-21(27-16-28-23)20-8-5-13-26-25(20)32-22/h2-8,13,16-17,19H,9-12,14-15H2,1H3,(H,29,31)
InChIKeyQVDOWRYOYUUENC-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.59
Rot. Bonds6

About N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide

N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide (PubChem CID 46298924) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
PubChem CID46298924
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC NameN-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCN(c2ncnc3c2sc2ncccc23)CC1
InChIInChI=1S/C25H27N5OS/c1-17(9-10-18-6-3-2-4-7-18)29-24(31)19-11-14-30(15-12-19)23-22-21(27-16-28-23)20-8-5-13-26-25(20)32-22/h2-8,13,16-17,19H,9-12,14-15H2,1H3,(H,29,31)
InChIKeyQVDOWRYOYUUENC-UHFFFAOYSA-N
XLogP4.59
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide (CID 46298924) is N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide is CC(CCc1ccccc1)NC(=O)C1CCN(c2ncnc3c2sc2ncccc23)CC1.
What is the InChIKey of N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
The InChIKey is QVDOWRYOYUUENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-17(9-10-18-6-3-2-4-7-18)29-24(31)19-11-14-30(15-12-19)23-22-21(27-16-28-23)20-8-5-13-26-25(20)32-22/h2-8,13,16-17,19H,9-12,14-15H2,1H3,(H,29,31).
What are the key properties of N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide?
N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 46298924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).