methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate

C19H26N4O5S2 — CID 42569004

IUPACmethyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C19H26N4O5S2/c1-12(2)10-15(19(25)28-3)20-18(24)13-6-5-9-23(11-13)30(26,27)16-8-4-7-14-17(16)22-29-21-14/h4,7-8,12-13,15H,5-6,9-11H2,1-3H3,(H,20,24)/t13-,15-/m0/s1
InChIKeyNHBQGYJSJYDTNO-ZFWWWQNUSA-N
MW454.57 g/mol
LogP1.80
Rot. Bonds7

About methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 42569004) has the molecular formula C19H26N4O5S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
PubChem CID42569004
Molecular FormulaC19H26N4O5S2
Molecular Weight454.57 g/mol
Exact Mass454.13
IUPAC Namemethyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C19H26N4O5S2/c1-12(2)10-15(19(25)28-3)20-18(24)13-6-5-9-23(11-13)30(26,27)16-8-4-7-14-17(16)22-29-21-14/h4,7-8,12-13,15H,5-6,9-11H2,1-3H3,(H,20,24)/t13-,15-/m0/s1
InChIKeyNHBQGYJSJYDTNO-ZFWWWQNUSA-N
XLogP1.80
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 71949794
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 40917236
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 42534127
(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 96565113
(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid
CID 98206886
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 40502137
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 15993019
ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
CID 92661342
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 3241185
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate
CID 55406804

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate (CID 42569004) is methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is NHBQGYJSJYDTNO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H26N4O5S2/c1-12(2)10-15(19(25)28-3)20-18(24)13-6-5-9-23(11-13)30(26,27)16-8-4-7-14-17(16)22-29-21-14/h4,7-8,12-13,15H,5-6,9-11H2,1-3H3,(H,20,24)/t13-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 454.57 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 42569004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).