[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid

C17H21N5O6S2 — CID 87182695

IUPAC[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid
SMILESCC(=O)Nc1nc(CCc2csc(CCCNC(=O)NN(C(=O)O)C(=O)O)c2)cs1
InChIInChI=1S/C17H21N5O6S2/c1-10(23)19-15-20-12(9-30-15)5-4-11-7-13(29-8-11)3-2-6-18-14(24)21-22(16(25)26)17(27)28/h7-9H,2-6H2,1H3,(H,25,26)(H,27,28)(H2,18,21,24)(H,19,20,23)
InChIKeyAFXVKEXLKCYGGH-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.75
Rot. Bonds8

About [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid

[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid (PubChem CID 87182695) has the molecular formula C17H21N5O6S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid.

Molecular Properties

Compound Name[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid
PubChem CID87182695
Molecular FormulaC17H21N5O6S2
Molecular Weight455.52 g/mol
Exact Mass455.09
IUPAC Name[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid
SMILESCC(=O)Nc1nc(CCc2csc(CCCNC(=O)NN(C(=O)O)C(=O)O)c2)cs1
InChIInChI=1S/C17H21N5O6S2/c1-10(23)19-15-20-12(9-30-15)5-4-11-7-13(29-8-11)3-2-6-18-14(24)21-22(16(25)26)17(27)28/h7-9H,2-6H2,1H3,(H,25,26)(H,27,28)(H2,18,21,24)(H,19,20,23)
InChIKeyAFXVKEXLKCYGGH-UHFFFAOYSA-N
XLogP2.75
TPSA160.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-3-methylthiophen-2-yl]propylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87182660
[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 87182918
tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87182917
[[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87853692
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
N-[4-(2-thiophen-2-ylethyl)-1,3-thiazol-2-yl]acetamide
CID 154216694
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634
4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122087221
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(1H-imidazol-2-yl)acetamide
CID 59650859
O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide
CID 87596945

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid?
The IUPAC name of [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid (CID 87182695) is [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid.
What is the SMILES notation for [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid?
The canonical SMILES for [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid is CC(=O)Nc1nc(CCc2csc(CCCNC(=O)NN(C(=O)O)C(=O)O)c2)cs1.
What is the InChIKey of [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid?
The InChIKey is AFXVKEXLKCYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S2/c1-10(23)19-15-20-12(9-30-15)5-4-11-7-13(29-8-11)3-2-6-18-14(24)21-22(16(25)26)17(27)28/h7-9H,2-6H2,1H3,(H,25,26)(H,27,28)(H2,18,21,24)(H,19,20,23).
What are the key properties of [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid?
[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid has a molecular weight of 455.52 g/mol, XLogP of 2.75, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propylcarbamoylamino]-carboxycarbamic acid is sourced from PubChem (CID 87182695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).