N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide

C19H23N3O4S2 — CID 9479284

IUPACN'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3cccs3)cc2)C1
InChIInChI=1S/C19H23N3O4S2/c1-13-10-14(2)12-22(11-13)28(25,26)16-7-5-15(6-8-16)18(23)20-21-19(24)17-4-3-9-27-17/h3-9,13-14H,10-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,14+
InChIKeyTXGXHGYVOBTHIS-OKILXGFUSA-N
MW421.54 g/mol
LogP2.49
Rot. Bonds4

About N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide

N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide (PubChem CID 9479284) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide
PubChem CID9479284
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3cccs3)cc2)C1
InChIInChI=1S/C19H23N3O4S2/c1-13-10-14(2)12-22(11-13)28(25,26)16-7-5-15(6-8-16)18(23)20-21-19(24)17-4-3-9-27-17/h3-9,13-14H,10-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,14+
InChIKeyTXGXHGYVOBTHIS-OKILXGFUSA-N
XLogP2.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600741
N'-[(4-chlorobenzoyl)amino]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 153352350
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 75815245
1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea
CID 9425553
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 2358996
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 5207549
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7164210

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide (CID 9479284) is N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3cccs3)cc2)C1.
What is the InChIKey of N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide?
The InChIKey is TXGXHGYVOBTHIS-OKILXGFUSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-13-10-14(2)12-22(11-13)28(25,26)16-7-5-15(6-8-16)18(23)20-21-19(24)17-4-3-9-27-17/h3-9,13-14H,10-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,14+.
What are the key properties of N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide?
N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide has a molecular weight of 421.54 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 9479284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).