2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

C25H34F3N5O5S — CID 68959548

IUPAC2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N5O3S.C2HF3O2/c1-3-28(4-2)12-13-31-18-9-7-16(8-10-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-6-5-11-25-15-17;3-2(4,5)1(6)7/h7-10,14,17,25H,3-6,11-13,15H2,1-2H3,(H,26,29)(H3,24,27,30);(H,6,7)/t17-;/m0./s1
InChIKeyMTRJCGRTGCABER-LMOVPXPDSA-N
MW573.64 g/mol
LogP3.74
Rot. Bonds10

About 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68959548) has the molecular formula C25H34F3N5O5S and a molecular weight of 573.64 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68959548
Molecular FormulaC25H34F3N5O5S
Molecular Weight573.64 g/mol
Exact Mass573.22
IUPAC Name2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N5O3S.C2HF3O2/c1-3-28(4-2)12-13-31-18-9-7-16(8-10-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-6-5-11-25-15-17;3-2(4,5)1(6)7/h7-10,14,17,25H,3-6,11-13,15H2,1-2H3,(H,26,29)(H3,24,27,30);(H,6,7)/t17-;/m0./s1
InChIKeyMTRJCGRTGCABER-LMOVPXPDSA-N
XLogP3.74
TPSA146.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.64
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(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
[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophen-3-yl] N-[(3S)-azepan-3-yl]carbamate
CID 69154046
2-(carbamoylamino)-5-(4-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11349000
2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11451776
2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077447
5-(4-amino-3-fluorophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077870
2-(carbamoylamino)-5-(3-carbamoylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 44560523
2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077917
(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 143003386
2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-(1H-pyrazol-4-yl)thiophene-3-carboxamide
CID 67077304
5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide
CID 11577422
2-(carbamoylamino)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077654

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68959548) is 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is CCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MTRJCGRTGCABER-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H33N5O3S.C2HF3O2/c1-3-28(4-2)12-13-31-18-9-7-16(8-10-18)20-14-19(22(32-20)27-23(24)30)21(29)26-17-6-5-11-25-15-17;3-2(4,5)1(6)7/h7-10,14,17,25H,3-6,11-13,15H2,1-2H3,(H,26,29)(H3,24,27,30);(H,6,7)/t17-;/m0./s1.
What are the key properties of 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.64 g/mol, XLogP of 3.74, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68959548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).