N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide

C23H29NO3S — CID 18554246

IUPACN-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide
SMILESCc1ccc(N(C(=O)C23CC4CC(CC(C4)C2)C3)C2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H29NO3S/c1-15-3-4-20(7-16(15)2)24(21-5-6-28(26,27)14-21)22(25)23-11-17-8-18(12-23)10-19(9-17)13-23/h3-7,17-19,21H,8-14H2,1-2H3
InChIKeyGYZJUDVLBQKZFK-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.16
Rot. Bonds3

About N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide

N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide (PubChem CID 18554246) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide
PubChem CID18554246
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC NameN-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide
SMILESCc1ccc(N(C(=O)C23CC4CC(CC(C4)C2)C3)C2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H29NO3S/c1-15-3-4-20(7-16(15)2)24(21-5-6-28(26,27)14-21)22(25)23-11-17-8-18(12-23)10-19(9-17)13-23/h3-7,17-19,21H,8-14H2,1-2H3
InChIKeyGYZJUDVLBQKZFK-UHFFFAOYSA-N
XLogP4.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide (CID 18554246) is N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide is Cc1ccc(N(C(=O)C23CC4CC(CC(C4)C2)C3)C2C=CS(=O)(=O)C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide?
The InChIKey is GYZJUDVLBQKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-15-3-4-20(7-16(15)2)24(21-5-6-28(26,27)14-21)22(25)23-11-17-8-18(12-23)10-19(9-17)13-23/h3-7,17-19,21H,8-14H2,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide?
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide is sourced from PubChem (CID 18554246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).