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

C25H24Cl2N4O2S — CID 139919074

IUPACN-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESO=C(NCCCC1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C25H24Cl2N4O2S/c26-18-11-17(12-19(27)13-18)25(33)30-9-6-16(7-10-30)3-2-8-28-24(32)21-14-20-15-29-22-4-1-5-23(34-21)31(20)22/h1,4-5,11-16H,2-3,6-10H2,(H,28,32)
InChIKeyIZSRCDBNIWLLNU-UHFFFAOYSA-N
MW515.47 g/mol
LogP5.54
Rot. Bonds6

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

N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (PubChem CID 139919074) has the molecular formula C25H24Cl2N4O2S and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
PubChem CID139919074
Molecular FormulaC25H24Cl2N4O2S
Molecular Weight515.47 g/mol
Exact Mass514.10
IUPAC NameN-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESO=C(NCCCC1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C25H24Cl2N4O2S/c26-18-11-17(12-19(27)13-18)25(33)30-9-6-16(7-10-30)3-2-8-28-24(32)21-14-20-15-29-22-4-1-5-23(34-21)31(20)22/h1,4-5,11-16H,2-3,6-10H2,(H,28,32)
InChIKeyIZSRCDBNIWLLNU-UHFFFAOYSA-N
XLogP5.54
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
CID 139919099
N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
CID 139918991
N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
CID 139919022
N-[2-[1-(4-chlorobenzoyl)piperidin-4-yl]oxyethyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
CID 10116850
N-[3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
CID 139919174
N-[2-(2,5-dihydro-1H-pyrrol-3-yl)ethyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
CID 70246993
N-[[2-[(4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
CID 70247980
N-[4-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]butyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 129142653
N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 70983195
N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]butyl]-2H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 163599313
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
(3-bromo-5-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107939965

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The IUPAC name of N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (CID 139919074) is N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-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-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The canonical SMILES for N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is O=C(NCCCC1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)C1=Cc2cnc3cccc(n23)S1.
What is the InChIKey of N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The InChIKey is IZSRCDBNIWLLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2S/c26-18-11-17(12-19(27)13-18)25(33)30-9-6-16(7-10-30)3-2-8-28-24(32)21-14-20-15-29-22-4-1-5-23(34-21)31(20)22/h1,4-5,11-16H,2-3,6-10H2,(H,28,32).
What are the key properties of N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide has a molecular weight of 515.47 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is sourced from PubChem (CID 139919074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).