(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid

C27H39N5O5S — CID 143003386

IUPAC(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCCNC(=O)Nc1sc(-c2ccc(OCCN(CC)CC)cc2)cc1C(=O)N[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C27H39N5O5S/c1-4-13-28-26(34)30-25-22(24(33)29-20-8-7-14-32(18-20)27(35)36)17-23(38-25)19-9-11-21(12-10-19)37-16-15-31(5-2)6-3/h9-12,17,20H,4-8,13-16,18H2,1-3H3,(H,29,33)(H,35,36)(H2,28,30,34)/t20-/m0/s1
InChIKeyCQCXHXOEBAGGRU-FQEVSTJZSA-N
MW545.71 g/mol
LogP4.54
Rot. Bonds12

About (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 143003386) has the molecular formula C27H39N5O5S and a molecular weight of 545.71 g/mol. Its IUPAC name is (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID143003386
Molecular FormulaC27H39N5O5S
Molecular Weight545.71 g/mol
Exact Mass545.27
IUPAC Name(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCCNC(=O)Nc1sc(-c2ccc(OCCN(CC)CC)cc2)cc1C(=O)N[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C27H39N5O5S/c1-4-13-28-26(34)30-25-22(24(33)29-20-8-7-14-32(18-20)27(35)36)17-23(38-25)19-9-11-21(12-10-19)37-16-15-31(5-2)6-3/h9-12,17,20H,4-8,13-16,18H2,1-3H3,(H,29,33)(H,35,36)(H2,28,30,34)/t20-/m0/s1
InChIKeyCQCXHXOEBAGGRU-FQEVSTJZSA-N
XLogP4.54
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68959548
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
3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 87242999
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-(2-phenoxyethyl)thiophene-3-carboxamide
CID 11560615
(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 66915105
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 112835935
2-(carbamoylamino)-5-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thiophene-3-carboxamide
CID 10317409
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]thiophene-3-carboxamide
CID 174506569
(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610415
1-(4-chlorobenzoyl)-N-[4-[2-(diethylamino)ethoxy]phenyl]piperidine-3-carboxamide
CID 55527967

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 143003386) is (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid is CCCNC(=O)Nc1sc(-c2ccc(OCCN(CC)CC)cc2)cc1C(=O)N[C@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is CQCXHXOEBAGGRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N5O5S/c1-4-13-28-26(34)30-25-22(24(33)29-20-8-7-14-32(18-20)27(35)36)17-23(38-25)19-9-11-21(12-10-19)37-16-15-31(5-2)6-3/h9-12,17,20H,4-8,13-16,18H2,1-3H3,(H,29,33)(H,35,36)(H2,28,30,34)/t20-/m0/s1.
What are the key properties of (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 545.71 g/mol, XLogP of 4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 143003386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).