N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide

C19H29N3O3S — CID 126778746

IUPACN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide
SMILESCCC1CCCN(C(=O)NCc2cccc(N3CCCS3(=O)=O)c2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-16-7-4-10-21(12-9-16)19(23)20-15-17-6-3-8-18(14-17)22-11-5-13-26(22,24)25/h3,6,8,14,16H,2,4-5,7,9-13,15H2,1H3,(H,20,23)
InChIKeyXDTWQHPROSYAEW-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.95
Rot. Bonds4

About N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide

N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide (PubChem CID 126778746) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide
PubChem CID126778746
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide
SMILESCCC1CCCN(C(=O)NCc2cccc(N3CCCS3(=O)=O)c2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-16-7-4-10-21(12-9-16)19(23)20-15-17-6-3-8-18(14-17)22-11-5-13-26(22,24)25/h3,6,8,14,16H,2,4-5,7,9-13,15H2,1H3,(H,20,23)
InChIKeyXDTWQHPROSYAEW-UHFFFAOYSA-N
XLogP2.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010098
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398113
4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid
CID 122032900
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111509057
N,4-diethylazepane-1-carboxamide
CID 89043568
N-[(3-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 146122921
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133471842
3-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]methyl]-N-phenylbenzamide
CID 46475375
2-[3-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,2-thiazolidine 1,1-dioxide
CID 160733134
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110896394
N-[2-(benzylamino)-2-oxoethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55676305
N-[(3-methoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53057818

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide?
The IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide (CID 126778746) is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide.
What is the SMILES notation for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide?
The canonical SMILES for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide is CCC1CCCN(C(=O)NCc2cccc(N3CCCS3(=O)=O)c2)CC1.
What is the InChIKey of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide?
The InChIKey is XDTWQHPROSYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-2-16-7-4-10-21(12-9-16)19(23)20-15-17-6-3-8-18(14-17)22-11-5-13-26(22,24)25/h3,6,8,14,16H,2,4-5,7,9-13,15H2,1H3,(H,20,23).
What are the key properties of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide?
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-4-ethylazepane-1-carboxamide is sourced from PubChem (CID 126778746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).