4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide

C22H37N3O5S2 — CID 11352264

IUPAC4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCc3nc(C)cs3)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C22H37N3O5S2/c1-11(2)16(20-18(27)17(26)19(28)22(30-20)31-4)25-21(29)14-9-13(7-8-23-14)5-6-15-24-12(3)10-32-15/h10-11,13-14,16-20,22-23,26-28H,5-9H2,1-4H3,(H,25,29)
InChIKeyOZBVXYHTCGJFOZ-UHFFFAOYSA-N
MW487.69 g/mol
LogP1.06
Rot. Bonds8

About 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide

4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide (PubChem CID 11352264) has the molecular formula C22H37N3O5S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
PubChem CID11352264
Molecular FormulaC22H37N3O5S2
Molecular Weight487.69 g/mol
Exact Mass487.22
IUPAC Name4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCc3nc(C)cs3)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C22H37N3O5S2/c1-11(2)16(20-18(27)17(26)19(28)22(30-20)31-4)25-21(29)14-9-13(7-8-23-14)5-6-15-24-12(3)10-32-15/h10-11,13-14,16-20,22-23,26-28H,5-9H2,1-4H3,(H,25,29)
InChIKeyOZBVXYHTCGJFOZ-UHFFFAOYSA-N
XLogP1.06
TPSA123.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,4R)-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 58840526
(2S,4R)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-propoxypropyl)piperidine-2-carboxamide
CID 58840451
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclopropylethyl)piperidine-2-carboxamide
CID 58840623
4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11294272
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
CID 72753113
(2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 91181722
(5S)-5-(fluoromethyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]azepane-2-carboxamide
CID 58667946
4-(cyclopropylmethoxy)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11396350
4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4R)-4-propylpiperidine-2-carbonyl]amino]propyl]-2-methylsulfanyloxan-3-yl]oxy-4-oxobutanoic acid
CID 58840473
(2S)-N-[(1R)-1-[(2R,3R,4S,5R,6R)-6-tert-butylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-methylpropyl]-5-propylazepane-2-carboxamide
CID 58840515
(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
CID 58932148
3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
CID 11315627

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
The IUPAC name of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide (CID 11352264) is 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
The canonical SMILES for 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(CCc3nc(C)cs3)CCN2)C(C)C)C(O)C(O)C1O.
What is the InChIKey of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
The InChIKey is OZBVXYHTCGJFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O5S2/c1-11(2)16(20-18(27)17(26)19(28)22(30-20)31-4)25-21(29)14-9-13(7-8-23-14)5-6-15-24-12(3)10-32-15/h10-11,13-14,16-20,22-23,26-28H,5-9H2,1-4H3,(H,25,29).
What are the key properties of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide has a molecular weight of 487.69 g/mol, XLogP of 1.06, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide is sourced from PubChem (CID 11352264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).