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

C26H29Cl2N5OS — CID 139804841

IUPACN-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
SMILESCc1nc2cccc3n2c1C=C(C(=O)NCCCN1CCC(C#N)(c2ccccc2)CC1)S3.Cl.Cl
InChIInChI=1S/C26H27N5OS.2ClH/c1-19-21-17-22(33-24-10-5-9-23(29-19)31(21)24)25(32)28-13-6-14-30-15-11-26(18-27,12-16-30)20-7-3-2-4-8-20;;/h2-5,7-10,17H,6,11-16H2,1H3,(H,28,32);2*1H
InChIKeyNQEWWMSCXUYBPD-UHFFFAOYSA-N
MW530.53 g/mol
LogP5.00
Rot. Bonds6

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

N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride (PubChem CID 139804841) has the molecular formula C26H29Cl2N5OS and a molecular weight of 530.53 g/mol. Its IUPAC name is N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
PubChem CID139804841
Molecular FormulaC26H29Cl2N5OS
Molecular Weight530.53 g/mol
Exact Mass529.15
IUPAC NameN-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
SMILESCc1nc2cccc3n2c1C=C(C(=O)NCCCN1CCC(C#N)(c2ccccc2)CC1)S3.Cl.Cl
InChIInChI=1S/C26H27N5OS.2ClH/c1-19-21-17-22(33-24-10-5-9-23(29-19)31(21)24)25(32)28-13-6-14-30-15-11-26(18-27,12-16-30)20-7-3-2-4-8-20;;/h2-5,7-10,17H,6,11-16H2,1H3,(H,28,32);2*1H
InChIKeyNQEWWMSCXUYBPD-UHFFFAOYSA-N
XLogP5.00
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride
CID 70246733
1-[3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
CID 142679837
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-phenylpiperidine-4-carbonitrile
CID 57122337
1-[3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)propyl]-4-phenylpiperidine-4-carbonitrile
CID 10299367
4-phenyl-1-(3-pyridin-3-ylpropyl)piperidine-4-carbonitrile
CID 91831464
1-[2-(2-butyl-1,3-dimethyl-4,6-dioxopyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidine-4-carbonitrile
CID 24848780
1-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
CID 77095886
1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
CID 142679898
1-(4,6-dimethylpyrimidin-2-yl)-4-phenylpiperidine-4-carbonitrile
CID 134713638
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 46447531
N-[3-(4-ethylpiperazin-1-yl)propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60553494

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
The IUPAC name of N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride (CID 139804841) is N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride is Cc1nc2cccc3n2c1C=C(C(=O)NCCCN1CCC(C#N)(c2ccccc2)CC1)S3.Cl.Cl.
What is the InChIKey of N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
The InChIKey is NQEWWMSCXUYBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS.2ClH/c1-19-21-17-22(33-24-10-5-9-23(29-19)31(21)24)25(32)28-13-6-14-30-15-11-26(18-27,12-16-30)20-7-3-2-4-8-20;;/h2-5,7-10,17H,6,11-16H2,1H3,(H,28,32);2*1H.
What are the key properties of N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride has a molecular weight of 530.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-3-methyl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride is sourced from PubChem (CID 139804841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).