(3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C26H34F3N5O7S — CID 68959524

IUPAC(3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@@H]3CCCN(C(=O)O)C3)c(NC(N)=O)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N5O5S.C2HF3O2/c1-3-28(4-2)12-13-34-18-9-7-16(8-10-18)20-14-19(22(35-20)27-23(25)31)21(30)26-17-6-5-11-29(15-17)24(32)33;3-2(4,5)1(6)7/h7-10,14,17H,3-6,11-13,15H2,1-2H3,(H,26,30)(H,32,33)(H3,25,27,31);(H,6,7)/t17-;/m1./s1
InChIKeyGSOOZUQOUDXYAZ-UNTBIKODSA-N
MW617.65 g/mol
LogP4.13
Rot. Bonds10

About (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

(3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68959524) has the molecular formula C26H34F3N5O7S and a molecular weight of 617.65 g/mol. Its IUPAC name is (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68959524
Molecular FormulaC26H34F3N5O7S
Molecular Weight617.65 g/mol
Exact Mass617.21
IUPAC Name(3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@@H]3CCCN(C(=O)O)C3)c(NC(N)=O)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N5O5S.C2HF3O2/c1-3-28(4-2)12-13-34-18-9-7-16(8-10-18)20-14-19(22(35-20)27-23(25)31)21(30)26-17-6-5-11-29(15-17)24(32)33;3-2(4,5)1(6)7/h7-10,14,17H,3-6,11-13,15H2,1-2H3,(H,26,30)(H,32,33)(H3,25,27,31);(H,6,7)/t17-;/m1./s1
InChIKeyGSOOZUQOUDXYAZ-UNTBIKODSA-N
XLogP4.13
TPSA174.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68959548
(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 143003386
2-(carbamoylamino)-N-(1-ethylpiperidin-3-yl)-5-phenylthiophene-3-carboxamide
CID 67078144
[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophen-3-yl] N-[(3S)-azepan-3-yl]carbamate
CID 69154046
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-(2-phenoxyethyl)thiophene-3-carboxamide
CID 11560615
2-(carbamoylamino)-5-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thiophene-3-carboxamide
CID 10317409
2-(carbamoylamino)-5-(4-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11349000
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]thiophene-3-carboxamide
CID 174506569
cyclopentyl (2R)-2-amino-5-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]pentanoate
CID 67415740
cyclopentyl (2R)-4-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59243611
5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide
CID 11577422
2-(carbamoylamino)-5-[4-(2-morpholin-4-ylethoxy)phenyl]thiophene-3-carboxamide
CID 10221992

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68959524) is (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is CCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@@H]3CCCN(C(=O)O)C3)c(NC(N)=O)s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GSOOZUQOUDXYAZ-UNTBIKODSA-N. The full InChI is InChI=1S/C24H33N5O5S.C2HF3O2/c1-3-28(4-2)12-13-34-18-9-7-16(8-10-18)20-14-19(22(35-20)27-23(25)31)21(30)26-17-6-5-11-29(15-17)24(32)33;3-2(4,5)1(6)7/h7-10,14,17H,3-6,11-13,15H2,1-2H3,(H,26,30)(H,32,33)(H3,25,27,31);(H,6,7)/t17-;/m1./s1.
What are the key properties of (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
(3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 617.65 g/mol, XLogP of 4.13, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68959524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).