N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride

C25H34ClN3O3S — CID 19925659

IUPACN-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride
SMILESCOC1(c2cccc(Sc3ccc(N(C)C(=O)N4CCN(C)CC4)cc3)c2)CCOCC1.Cl
InChIInChI=1S/C25H33N3O3S.ClH/c1-26-13-15-28(16-14-26)24(29)27(2)21-7-9-22(10-8-21)32-23-6-4-5-20(19-23)25(30-3)11-17-31-18-12-25;/h4-10,19H,11-18H2,1-3H3;1H
InChIKeyUNDMZWOWSMHVBE-UHFFFAOYSA-N
MW492.09 g/mol
LogP4.72
Rot. Bonds5

About N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride

N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride (PubChem CID 19925659) has the molecular formula C25H34ClN3O3S and a molecular weight of 492.09 g/mol. Its IUPAC name is N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride
PubChem CID19925659
Molecular FormulaC25H34ClN3O3S
Molecular Weight492.09 g/mol
Exact Mass491.20
IUPAC NameN-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride
SMILESCOC1(c2cccc(Sc3ccc(N(C)C(=O)N4CCN(C)CC4)cc3)c2)CCOCC1.Cl
InChIInChI=1S/C25H33N3O3S.ClH/c1-26-13-15-28(16-14-26)24(29)27(2)21-7-9-22(10-8-21)32-23-6-4-5-20(19-23)25(30-3)11-17-31-18-12-25;/h4-10,19H,11-18H2,1-3H3;1H
InChIKeyUNDMZWOWSMHVBE-UHFFFAOYSA-N
XLogP4.72
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.09
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea
CID 15288267
4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane
CID 19764814
4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane
CID 19764786
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propanamide
CID 19764822
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 57117829
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
CID 19785597
N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-phenylsulfanylphenyl)acetamide
CID 12734396
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
N-(3-methoxyphenyl)-N-methylmorpholine-4-carboxamide
CID 116655319
4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid
CID 20658773
4-methoxy-4-phenyloxane
CID 21049814
1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone
CID 19935825

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride (CID 19925659) is N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride is COC1(c2cccc(Sc3ccc(N(C)C(=O)N4CCN(C)CC4)cc3)c2)CCOCC1.Cl.
What is the InChIKey of N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is UNDMZWOWSMHVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S.ClH/c1-26-13-15-28(16-14-26)24(29)27(2)21-7-9-22(10-8-21)32-23-6-4-5-20(19-23)25(30-3)11-17-31-18-12-25;/h4-10,19H,11-18H2,1-3H3;1H.
What are the key properties of N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride?
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 492.09 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 19925659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).