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

C27H35N5O4S — CID 58172038

IUPAC3-(3-aminopropyl)-5-[[4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCC1(C)CC(CC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)CC(C)(C)N1
InChIInChI=1S/C27H35N5O4S/c1-26(2)12-15(13-27(3,4)32-26)10-21(33)20-14-37-25(30-20)31-23(34)16-7-8-19-18(11-16)17(6-5-9-28)22(29-19)24(35)36/h7-8,11,14-15,29,32H,5-6,9-10,12-13,28H2,1-4H3,(H,35,36)(H,30,31,34)
InChIKeyCOFWRQBVYIDWSM-UHFFFAOYSA-N
MW525.68 g/mol
LogP4.60
Rot. Bonds9

About 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

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 (PubChem CID 58172038) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID58172038
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Name3-(3-aminopropyl)-5-[[4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCC1(C)CC(CC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)CC(C)(C)N1
InChIInChI=1S/C27H35N5O4S/c1-26(2)12-15(13-27(3,4)32-26)10-21(33)20-14-37-25(30-20)31-23(34)16-7-8-19-18(11-16)17(6-5-9-28)22(29-19)24(35)36/h7-8,11,14-15,29,32H,5-6,9-10,12-13,28H2,1-4H3,(H,35,36)(H,30,31,34)
InChIKeyCOFWRQBVYIDWSM-UHFFFAOYSA-N
XLogP4.60
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2-hydroxyethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231879
5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
CID 87231545
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-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231805
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
2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858327
N-[4-[2-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 41483674
N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611226
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 17446454
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(CC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)CC(C)(C)N1.
What is the InChIKey of 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?
The InChIKey is COFWRQBVYIDWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-26(2)12-15(13-27(3,4)32-26)10-21(33)20-14-37-25(30-20)31-23(34)16-7-8-19-18(11-16)17(6-5-9-28)22(29-19)24(35)36/h7-8,11,14-15,29,32H,5-6,9-10,12-13,28H2,1-4H3,(H,35,36)(H,30,31,34).
What are the key properties of 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?
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 has a molecular weight of 525.68 g/mol, XLogP of 4.60, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58172038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).