4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide

C19H23N3O4S — CID 109149252

IUPAC4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide
SMILESN#Cc1cccc(NC(=O)C2CCC(C(=O)NC3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C19H23N3O4S/c20-11-13-2-1-3-16(10-13)21-18(23)14-4-6-15(7-5-14)19(24)22-17-8-9-27(25,26)12-17/h1-3,10,14-15,17H,4-9,12H2,(H,21,23)(H,22,24)
InChIKeyYTIVMPHPCYOXLF-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.61
Rot. Bonds4

About 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide

4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide (PubChem CID 109149252) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide
PubChem CID109149252
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide
SMILESN#Cc1cccc(NC(=O)C2CCC(C(=O)NC3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C19H23N3O4S/c20-11-13-2-1-3-16(10-13)21-18(23)14-4-6-15(7-5-14)19(24)22-17-8-9-27(25,26)12-17/h1-3,10,14-15,17H,4-9,12H2,(H,21,23)(H,22,24)
InChIKeyYTIVMPHPCYOXLF-UHFFFAOYSA-N
XLogP1.61
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-cyanophenyl)-1-N-(3,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109151170
N-(3-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237328
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
1-N-(3-chloro-4-methylphenyl)-4-N-(3-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109151001
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109331355
3-[[1-[(3R)-1,1-dioxothiolane-3-carbonyl]azetidin-3-yl]amino]benzonitrile
CID 164626449
3-cyano-N-(1,1-dioxothian-3-yl)benzamide
CID 63922155
4-N-(3-cyanophenyl)-1-N-[2-(dimethylamino)ethyl]cyclohexane-1,4-dicarboxamide
CID 109147163
N-[4-(3-cyanoanilino)phenyl]cyclohexanecarboxamide
CID 112989923
N-(3-cyanophenyl)-1-methylpiperidine-3-carboxamide
CID 110864808
(2R)-N-(3-cyanophenyl)pyrrolidine-2-carboxamide
CID 104900460
3-amino-N-(3-cyanophenyl)cyclohexane-1-carboxamide
CID 63042853

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide?
The IUPAC name of 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide (CID 109149252) is 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide is N#Cc1cccc(NC(=O)C2CCC(C(=O)NC3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide?
The InChIKey is YTIVMPHPCYOXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c20-11-13-2-1-3-16(10-13)21-18(23)14-4-6-15(7-5-14)19(24)22-17-8-9-27(25,26)12-17/h1-3,10,14-15,17H,4-9,12H2,(H,21,23)(H,22,24).
What are the key properties of 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide?
4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide has a molecular weight of 389.48 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109149252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).