N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide

C19H26N6O2S — CID 60508923

IUPACN-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C19H26N6O2S/c1-3-4-8-20-17(26)13-5-9-24(10-6-13)12-15-21-22-19-23(2)18(27)16-14(25(15)19)7-11-28-16/h7,11,13H,3-6,8-10,12H2,1-2H3,(H,20,26)
InChIKeyGOYJDRGDBGUEBH-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.77
Rot. Bonds6

About N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide

N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide (PubChem CID 60508923) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide
PubChem CID60508923
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC NameN-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C19H26N6O2S/c1-3-4-8-20-17(26)13-5-9-24(10-6-13)12-15-21-22-19-23(2)18(27)16-14(25(15)19)7-11-28-16/h7,11,13H,3-6,8-10,12H2,1-2H3,(H,20,26)
InChIKeyGOYJDRGDBGUEBH-UHFFFAOYSA-N
XLogP1.77
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxylate
CID 55822901
8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55865427
1-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-N-pentylpiperidine-4-carboxamide
CID 55850635
8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 87016277
12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 94183797
4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide
CID 60508156
12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55828974
N-(1-benzylpiperidin-4-yl)-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50762015
methyl 2-(4-chlorophenyl)-2-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]acetate
CID 60509468
2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile
CID 60509194
12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 20904585
N-pentyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 87013934

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide (CID 60508923) is N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide is CCCCNC(=O)C1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1.
What is the InChIKey of N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide?
The InChIKey is GOYJDRGDBGUEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-3-4-8-20-17(26)13-5-9-24(10-6-13)12-15-21-22-19-23(2)18(27)16-14(25(15)19)7-11-28-16/h7,11,13H,3-6,8-10,12H2,1-2H3,(H,20,26).
What are the key properties of N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide?
N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 60508923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).