N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane

C20H25ClN4OS — CID 161454548

IUPACN-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane
SMILESCC[C@@H](c1cccc(Cl)c1)N1CC(NC(=O)c2cc(C3CC3)cnn2)C1.S
InChIInChI=1S/C20H23ClN4O.H2S/c1-2-19(14-4-3-5-16(21)8-14)25-11-17(12-25)23-20(26)18-9-15(10-22-24-18)13-6-7-13;/h3-5,8-10,13,17,19H,2,6-7,11-12H2,1H3,(H,23,26);1H2/t19-;/m0./s1
InChIKeyWAZBJZFDEXSJNT-FYZYNONXSA-N
MW404.97 g/mol
LogP3.69
Rot. Bonds6

About N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane

N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane (PubChem CID 161454548) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane.

Molecular Properties

Compound NameN-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane
PubChem CID161454548
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC NameN-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane
SMILESCC[C@@H](c1cccc(Cl)c1)N1CC(NC(=O)c2cc(C3CC3)cnn2)C1.S
InChIInChI=1S/C20H23ClN4O.H2S/c1-2-19(14-4-3-5-16(21)8-14)25-11-17(12-25)23-20(26)18-9-15(10-22-24-18)13-6-7-13;/h3-5,8-10,13,17,19H,2,6-7,11-12H2,1H3,(H,23,26);1H2/t19-;/m0./s1
InChIKeyWAZBJZFDEXSJNT-FYZYNONXSA-N
XLogP3.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-N-[1-(2-hydroxy-1-phenylethyl)azetidin-3-yl]-1,2-oxazole-3-carboxamide
CID 129314817
5-cyclobutyl-N-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)pyridazine-3-carboxamide
CID 130365382
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 60553549
5-cyclopropyl-N-[(3S,4S)-4-methyl-1-(1-phenylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 130386614
2-[1-(3-chlorophenyl)propylamino]-N-cyclopropylpropanamide
CID 112551799
N-[2-[1-(3-chlorophenyl)propylamino]ethyl]cyclopropanecarboxamide
CID 115667883
N-[3-(3-chlorophenyl)-3-hydroxypropyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 91624378
1-[2-amino-1-(3-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 114081770
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzamide
CID 112506811
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51108370
N-butyl-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 95158904
N-[1-(3-chlorophenyl)propyl]-1-methylpiperidin-4-amine
CID 43373395

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane?
The IUPAC name of N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane (CID 161454548) is N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane.
What is the SMILES notation for N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane?
The canonical SMILES for N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane is CC[C@@H](c1cccc(Cl)c1)N1CC(NC(=O)c2cc(C3CC3)cnn2)C1.S.
What is the InChIKey of N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane?
The InChIKey is WAZBJZFDEXSJNT-FYZYNONXSA-N. The full InChI is InChI=1S/C20H23ClN4O.H2S/c1-2-19(14-4-3-5-16(21)8-14)25-11-17(12-25)23-20(26)18-9-15(10-22-24-18)13-6-7-13;/h3-5,8-10,13,17,19H,2,6-7,11-12H2,1H3,(H,23,26);1H2/t19-;/m0./s1.
What are the key properties of N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane?
N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane has a molecular weight of 404.97 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S)-1-(3-chlorophenyl)propyl]azetidin-3-yl]-5-cyclopropylpyridazine-3-carboxamide;sulfane is sourced from PubChem (CID 161454548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).