(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride

C21H27Cl2N3OS — CID 67180122

IUPAC(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(Sc2ccncc2)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C21H25N3OS.2ClH/c25-21(24-15-3-4-18(24)16-23-13-1-2-14-23)17-5-7-19(8-6-17)26-20-9-11-22-12-10-20;;/h5-12,18H,1-4,13-16H2;2*1H
InChIKeyGNBPBIBRTCXQQG-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.78
Rot. Bonds5

About (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride

(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 67180122) has the molecular formula C21H27Cl2N3OS and a molecular weight of 440.44 g/mol. Its IUPAC name is (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID67180122
Molecular FormulaC21H27Cl2N3OS
Molecular Weight440.44 g/mol
Exact Mass439.13
IUPAC Name(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(Sc2ccncc2)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C21H25N3OS.2ClH/c25-21(24-15-3-4-18(24)16-23-13-1-2-14-23)17-5-7-19(8-6-17)26-20-9-11-22-12-10-20;;/h5-12,18H,1-4,13-16H2;2*1H
InChIKeyGNBPBIBRTCXQQG-UHFFFAOYSA-N
XLogP4.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 84514744
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1-[1-(pyridine-4-carbonyl)pyrrolidin-2-yl]propan-2-one
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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 67180122) is (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(Sc2ccncc2)cc1)N1CCCC1CN1CCCC1.
What is the InChIKey of (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is GNBPBIBRTCXQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS.2ClH/c25-21(24-15-3-4-18(24)16-23-13-1-2-14-23)17-5-7-19(8-6-17)26-20-9-11-22-12-10-20;;/h5-12,18H,1-4,13-16H2;2*1H.
What are the key properties of (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 440.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 67180122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).