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

C24H23ClN4O3S — CID 10116850

IUPACN-[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
SMILESO=C(NCCOC1CCN(C(=O)c2ccc(Cl)cc2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C24H23ClN4O3S/c25-17-6-4-16(5-7-17)24(31)28-11-8-19(9-12-28)32-13-10-26-23(30)20-14-18-15-27-21-2-1-3-22(33-20)29(18)21/h1-7,14-15,19H,8-13H2,(H,26,30)
InChIKeyLLKBRQBJMSMCBP-UHFFFAOYSA-N
MW482.99 g/mol
LogP3.87
Rot. Bonds6

About 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

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 (PubChem CID 10116850) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID10116850
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC NameN-[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
SMILESO=C(NCCOC1CCN(C(=O)c2ccc(Cl)cc2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C24H23ClN4O3S/c25-17-6-4-16(5-7-17)24(31)28-11-8-19(9-12-28)32-13-10-26-23(30)20-14-18-15-27-21-2-1-3-22(33-20)29(18)21/h1-7,14-15,19H,8-13H2,(H,26,30)
InChIKeyLLKBRQBJMSMCBP-UHFFFAOYSA-N
XLogP3.87
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-[4-(3-aminopropoxy)piperidin-1-yl]-4-oxobutyl]-4-chlorobenzamide
CID 119663213
2-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63869549
(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
CID 71878080
[4-(3-aminopropoxy)piperidin-1-yl]-[5-(4-chlorophenyl)-3-pyridinyl]methanone
CID 119663953
[4-(3-aminopropoxy)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119663041
[4-(4-chlorophenoxy)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 67169308
[4-(2-aminoethoxy)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 82700954
3-[1-(3-chlorobenzoyl)piperidin-4-yl]oxypropanoic acid
CID 63877037
[4-(2-aminoethoxy)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 82701353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCOC1CCN(C(=O)c2ccc(Cl)cc2)CC1)C1=Cc2cnc3cccc(n23)S1.
What is the InChIKey of 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?
The InChIKey is LLKBRQBJMSMCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c25-17-6-4-16(5-7-17)24(31)28-11-8-19(9-12-28)32-13-10-26-23(30)20-14-18-15-27-21-2-1-3-22(33-20)29(18)21/h1-7,14-15,19H,8-13H2,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 482.99 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10116850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).