N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

C26H27N5O2S — CID 139804794

IUPACN-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESCc1nc2cccc3n2c1C=C(C(=O)NC1CCN(CCCOc2ccccc2C#N)CC1)S3
InChIInChI=1S/C26H27N5O2S/c1-18-21-16-23(34-25-9-4-8-24(28-18)31(21)25)26(32)29-20-10-13-30(14-11-20)12-5-15-33-22-7-3-2-6-19(22)17-27/h2-4,6-9,16,20H,5,10-15H2,1H3,(H,29,32)
InChIKeyGDTGUPUTYILXIV-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.01
Rot. Bonds7

About N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (PubChem CID 139804794) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
PubChem CID139804794
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESCc1nc2cccc3n2c1C=C(C(=O)NC1CCN(CCCOc2ccccc2C#N)CC1)S3
InChIInChI=1S/C26H27N5O2S/c1-18-21-16-23(34-25-9-4-8-24(28-18)31(21)25)26(32)29-20-10-13-30(14-11-20)12-5-15-33-22-7-3-2-6-19(22)17-27/h2-4,6-9,16,20H,5,10-15H2,1H3,(H,29,32)
InChIKeyGDTGUPUTYILXIV-UHFFFAOYSA-N
XLogP4.01
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide with MolForge

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Related Compounds

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2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
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1-[2-(2-cyanophenoxy)ethyl]piperidine-4-carboxamide
CID 43288683
1-methyl-N-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 47079917
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
acetic acid;N-[1-[3-[2-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]benzamide
CID 70545034
2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102957784
N-[1-[3-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]propyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
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2-(2-cyanophenoxy)-N-(thian-4-yl)acetamide
CID 115599761
N-cyclopropyl-2-[4-[3-(2-methylphenoxy)propyl]piperazin-1-yl]acetamide
CID 51095932
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The IUPAC name of N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (CID 139804794) is N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide.
What is the SMILES notation for N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The canonical SMILES for N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is Cc1nc2cccc3n2c1C=C(C(=O)NC1CCN(CCCOc2ccccc2C#N)CC1)S3.
What is the InChIKey of N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The InChIKey is GDTGUPUTYILXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-18-21-16-23(34-25-9-4-8-24(28-18)31(21)25)26(32)29-20-10-13-30(14-11-20)12-5-15-33-22-7-3-2-6-19(22)17-27/h2-4,6-9,16,20H,5,10-15H2,1H3,(H,29,32).
What are the key properties of N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-cyanophenoxy)propyl]piperidin-4-yl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is sourced from PubChem (CID 139804794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).