N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C23H29ClN4O2S — CID 74228452

IUPACN-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCOc1cc(C(=O)N2CCC3(CC2)CCN(C(=S)NC2C[C@H]4C=C[C@@H]2C4)C3)cc(Cl)n1
InChIInChI=1S/C23H29ClN4O2S/c1-30-20-13-17(12-19(24)26-20)21(29)27-7-4-23(5-8-27)6-9-28(14-23)22(31)25-18-11-15-2-3-16(18)10-15/h2-3,12-13,15-16,18H,4-11,14H2,1H3,(H,25,31)/t15-,16+,18?/m0/s1
InChIKeyBVZCJTJIXOOCHH-SWQDIRLTSA-N
MW461.03 g/mol
LogP3.51
Rot. Bonds3

About N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 74228452) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound NameN-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID74228452
Molecular FormulaC23H29ClN4O2S
Molecular Weight461.03 g/mol
Exact Mass460.17
IUPAC NameN-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCOc1cc(C(=O)N2CCC3(CC2)CCN(C(=S)NC2C[C@H]4C=C[C@@H]2C4)C3)cc(Cl)n1
InChIInChI=1S/C23H29ClN4O2S/c1-30-20-13-17(12-19(24)26-20)21(29)27-7-4-23(5-8-27)6-9-28(14-23)22(31)25-18-11-15-2-3-16(18)10-15/h2-3,12-13,15-16,18H,4-11,14H2,1H3,(H,25,31)/t15-,16+,18?/m0/s1
InChIKeyBVZCJTJIXOOCHH-SWQDIRLTSA-N
XLogP3.51
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 74228452) is N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is COc1cc(C(=O)N2CCC3(CC2)CCN(C(=S)NC2C[C@H]4C=C[C@@H]2C4)C3)cc(Cl)n1.
What is the InChIKey of N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is BVZCJTJIXOOCHH-SWQDIRLTSA-N. The full InChI is InChI=1S/C23H29ClN4O2S/c1-30-20-13-17(12-19(24)26-20)21(29)27-7-4-23(5-8-27)6-9-28(14-23)22(31)25-18-11-15-2-3-16(18)10-15/h2-3,12-13,15-16,18H,4-11,14H2,1H3,(H,25,31)/t15-,16+,18?/m0/s1.
What are the key properties of N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 461.03 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 74228452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).