(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide

C18H26N2O3S2 — CID 51578802

IUPAC(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H26N2O3S2/c1-3-9-19-17(22)13(2)20-16(21)12-23-15-7-5-14(6-8-15)18-24-10-4-11-25-18/h5-8,13,18H,3-4,9-12H2,1-2H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyYNDFDDMQAPLRHR-CYBMUJFWSA-N
MW382.55 g/mol
LogP2.96
Rot. Bonds8

About (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide

(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide (PubChem CID 51578802) has the molecular formula C18H26N2O3S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
PubChem CID51578802
Molecular FormulaC18H26N2O3S2
Molecular Weight382.55 g/mol
Exact Mass382.14
IUPAC Name(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C18H26N2O3S2/c1-3-9-19-17(22)13(2)20-16(21)12-23-15-7-5-14(6-8-15)18-24-10-4-11-25-18/h5-8,13,18H,3-4,9-12H2,1-2H3,(H,19,22)(H,20,21)/t13-/m1/s1
InChIKeyYNDFDDMQAPLRHR-CYBMUJFWSA-N
XLogP2.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid
CID 119361444
N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55383224
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 17478347
N-(2-amino-1-cyclopropylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
CID 119613592
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 9428695
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995301
2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(N-methylanilino)ethyl]acetamide
CID 25395818
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 9429421
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide
CID 51218811
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[4-(1,3-dithiolan-2-yl)phenoxy]acetate
CID 8914154

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide (CID 51578802) is (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)NC(=O)COc1ccc(C2SCCCS2)cc1.
What is the InChIKey of (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide?
The InChIKey is YNDFDDMQAPLRHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N2O3S2/c1-3-9-19-17(22)13(2)20-16(21)12-23-15-7-5-14(6-8-15)18-24-10-4-11-25-18/h5-8,13,18H,3-4,9-12H2,1-2H3,(H,19,22)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide?
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide has a molecular weight of 382.55 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 51578802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).