N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide

C16H22N2O3S — CID 97310886

IUPACN-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
SMILESC[C@@H](C1CC1)N(C)C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C16H22N2O3S/c1-12(13-7-8-13)17(2)16(19)14-5-3-6-15(11-14)18-9-4-10-22(18,20)21/h3,5-6,11-13H,4,7-10H2,1-2H3/t12-/m0/s1
InChIKeyHHELKUJXSLYZIU-LBPRGKRZSA-N
MW322.43 g/mol
LogP2.10
Rot. Bonds4

About N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide

N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide (PubChem CID 97310886) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
PubChem CID97310886
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
SMILESC[C@@H](C1CC1)N(C)C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C16H22N2O3S/c1-12(13-7-8-13)17(2)16(19)14-5-3-6-15(11-14)18-9-4-10-22(18,20)21/h3,5-6,11-13H,4,7-10H2,1-2H3/t12-/m0/s1
InChIKeyHHELKUJXSLYZIU-LBPRGKRZSA-N
XLogP2.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
CID 134004004
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 95286048
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 110295552
N-benzyl-N-[(2R)-butan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 30173781
N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-N-methylacetamide
CID 146128516
(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695655
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 51473315
N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 134012235
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119532470
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
CID 34220448

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide (CID 97310886) is N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide is C[C@@H](C1CC1)N(C)C(=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide?
The InChIKey is HHELKUJXSLYZIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12(13-7-8-13)17(2)16(19)14-5-3-6-15(11-14)18-9-4-10-22(18,20)21/h3,5-6,11-13H,4,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide?
N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide has a molecular weight of 322.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide is sourced from PubChem (CID 97310886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).