5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid

C19H20N6O5S — CID 87231545

IUPAC5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NCC(N)=O)cs3)cc12
InChIInChI=1S/C19H20N6O5S/c20-5-1-2-10-11-6-9(3-4-12(11)23-15(10)18(29)30)16(27)25-19-24-13(8-31-19)17(28)22-7-14(21)26/h3-4,6,8,23H,1-2,5,7,20H2,(H2,21,26)(H,22,28)(H,29,30)(H,24,25,27)
InChIKeyQFSOJYMDNIZNOU-UHFFFAOYSA-N
MW444.47 g/mol
LogP0.68
Rot. Bonds9

About 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid

5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid (PubChem CID 87231545) has the molecular formula C19H20N6O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
PubChem CID87231545
Molecular FormulaC19H20N6O5S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NCC(N)=O)cs3)cc12
InChIInChI=1S/C19H20N6O5S/c20-5-1-2-10-11-6-9(3-4-12(11)23-15(10)18(29)30)16(27)25-19-24-13(8-31-19)17(28)22-7-14(21)26/h3-4,6,8,23H,1-2,5,7,20H2,(H2,21,26)(H,22,28)(H,29,30)(H,24,25,27)
InChIKeyQFSOJYMDNIZNOU-UHFFFAOYSA-N
XLogP0.68
TPSA193.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminopropyl)-5-[[4-(2-hydroxyethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231879
3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231910
3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172108
3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231805
3-(3-aminopropyl)-5-[[4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172038
3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid
CID 25006601
3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid
CID 58172028
N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611226
N-(2-amino-2-oxoethyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948584
2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858327
ethyl N-[[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyl]carbamate
CID 58768520
2-benzamido-N-ethyl-1,3-thiazole-4-carboxamide
CID 16914905

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid (CID 87231545) is 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid is NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NCC(N)=O)cs3)cc12.
What is the InChIKey of 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid?
The InChIKey is QFSOJYMDNIZNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5S/c20-5-1-2-10-11-6-9(3-4-12(11)23-15(10)18(29)30)16(27)25-19-24-13(8-31-19)17(28)22-7-14(21)26/h3-4,6,8,23H,1-2,5,7,20H2,(H2,21,26)(H,22,28)(H,29,30)(H,24,25,27).
What are the key properties of 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid?
5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid has a molecular weight of 444.47 g/mol, XLogP of 0.68, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).