1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide

C21H29N3O4S — CID 173179786

IUPAC1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide
SMILESNC(=O)C1C(NC(=O)c2ccc(C3(CN4CCCC4)CC3)cc2)CCCS1(=O)=O
InChIInChI=1S/C21H29N3O4S/c22-19(25)18-17(4-3-13-29(18,27)28)23-20(26)15-5-7-16(8-6-15)21(9-10-21)14-24-11-1-2-12-24/h5-8,17-18H,1-4,9-14H2,(H2,22,25)(H,23,26)
InChIKeyHZMDYCSKGHLLCW-UHFFFAOYSA-N
MW419.55 g/mol
LogP0.97
Rot. Bonds6

About 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide

1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide (PubChem CID 173179786) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide
PubChem CID173179786
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide
SMILESNC(=O)C1C(NC(=O)c2ccc(C3(CN4CCCC4)CC3)cc2)CCCS1(=O)=O
InChIInChI=1S/C21H29N3O4S/c22-19(25)18-17(4-3-13-29(18,27)28)23-20(26)15-5-7-16(8-6-15)21(9-10-21)14-24-11-1-2-12-24/h5-8,17-18H,1-4,9-14H2,(H2,22,25)(H,23,26)
InChIKeyHZMDYCSKGHLLCW-UHFFFAOYSA-N
XLogP0.97
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide with MolForge

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Related Compounds

3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
CID 68769744
3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
CID 68767124
4-(3-Benzyl-4-oxo-thiazolidin-2-yl)-N-isopropyl-benzamide
CID 3105132
N-(1-([1,1'-Biphenyl]-4-yl)ethyl)-4-((methylsulfonyl)methyl)benzamide
CID 16284554
N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 2942276
4-tert-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide
CID 2851975
N-[2-[[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 71449009
N-(4-Benzylamino-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-benzamide
CID 649145
N-butan-2-yl-4-[4-oxo-3-(phenylmethyl)-2-thiazolidinyl]benzamide
CID 3139045
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-cyclopropylbenzamide
CID 3405087
US9656955, Example 128
CID 90406253
N-cyclopentyl-3-(trans-2-((1,1-dioxidotetra-hydro-2H-thiopyran-4-yl)amino)cyclopropyl)-benzamide hydrochloride
CID 118304329

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide?
The IUPAC name of 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide (CID 173179786) is 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide.
What is the SMILES notation for 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide?
The canonical SMILES for 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide is NC(=O)C1C(NC(=O)c2ccc(C3(CN4CCCC4)CC3)cc2)CCCS1(=O)=O.
What is the InChIKey of 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide?
The InChIKey is HZMDYCSKGHLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c22-19(25)18-17(4-3-13-29(18,27)28)23-20(26)15-5-7-16(8-6-15)21(9-10-21)14-24-11-1-2-12-24/h5-8,17-18H,1-4,9-14H2,(H2,22,25)(H,23,26).
What are the key properties of 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide?
1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]thiane-2-carboxamide is sourced from PubChem (CID 173179786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).