3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride

C25H28Cl2N4O3S — CID 118304196

IUPAC3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(-c2ncccn2)cc1)c1cccc(C2CC2NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C25H26N4O3S.2ClH/c30-25(29-20-7-5-17(6-8-20)24-26-11-2-12-27-24)19-4-1-3-18(15-19)22-16-23(22)28-21-9-13-33(31,32)14-10-21;;/h1-8,11-12,15,21-23,28H,9-10,13-14,16H2,(H,29,30);2*1H
InChIKeyLSXWEFZOKNBAPE-UHFFFAOYSA-N
MW535.50 g/mol
LogP4.26
Rot. Bonds6

About 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride

3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride (PubChem CID 118304196) has the molecular formula C25H28Cl2N4O3S and a molecular weight of 535.50 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride
PubChem CID118304196
Molecular FormulaC25H28Cl2N4O3S
Molecular Weight535.50 g/mol
Exact Mass534.13
IUPAC Name3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(-c2ncccn2)cc1)c1cccc(C2CC2NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C25H26N4O3S.2ClH/c30-25(29-20-7-5-17(6-8-20)24-26-11-2-12-27-24)19-4-1-3-18(15-19)22-16-23(22)28-21-9-13-33(31,32)14-10-21;;/h1-8,11-12,15,21-23,28H,9-10,13-14,16H2,(H,29,30);2*1H
InChIKeyLSXWEFZOKNBAPE-UHFFFAOYSA-N
XLogP4.26
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride with MolForge

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Related Compounds

3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide
CID 118304197
3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118305160
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide
CID 90214109
3-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 118304644
tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate
CID 131743704
N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118305093
N-cyclopentyl-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304127
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
CID 118304113
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304316
3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride
CID 118304267
N-(3,3-difluorocyclobutyl)-3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide;hydrochloride
CID 118304120
N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride
CID 90214387

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride?
The IUPAC name of 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride (CID 118304196) is 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride.
What is the SMILES notation for 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride?
The canonical SMILES for 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(-c2ncccn2)cc1)c1cccc(C2CC2NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride?
The InChIKey is LSXWEFZOKNBAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S.2ClH/c30-25(29-20-7-5-17(6-8-20)24-26-11-2-12-27-24)19-4-1-3-18(15-19)22-16-23(22)28-21-9-13-33(31,32)14-10-21;;/h1-8,11-12,15,21-23,28H,9-10,13-14,16H2,(H,29,30);2*1H.
What are the key properties of 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride?
3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride has a molecular weight of 535.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride is sourced from PubChem (CID 118304196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).