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

C24H24N6O4S — CID 58171996

IUPAC3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCc1cnc(CCC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)cn1
InChIInChI=1S/C24H24N6O4S/c1-13-10-27-15(11-26-13)5-7-20(31)19-12-35-24(29-19)30-22(32)14-4-6-18-17(9-14)16(3-2-8-25)21(28-18)23(33)34/h4,6,9-12,28H,2-3,5,7-8,25H2,1H3,(H,33,34)(H,29,30,32)
InChIKeySXVXVNJAQSJWBU-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.38
Rot. Bonds10

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

3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 58171996) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID58171996
Molecular FormulaC24H24N6O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Name3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCc1cnc(CCC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)cn1
InChIInChI=1S/C24H24N6O4S/c1-13-10-27-15(11-26-13)5-7-20(31)19-12-35-24(29-19)30-22(32)14-4-6-18-17(9-14)16(3-2-8-25)21(28-18)23(33)34/h4,6,9-12,28H,2-3,5,7-8,25H2,1H3,(H,33,34)(H,29,30,32)
InChIKeySXVXVNJAQSJWBU-UHFFFAOYSA-N
XLogP3.38
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Indole-based 6-membered lactam, 3d
CID 44143546
methyl 3-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1H-indole-5-carboxylate;hydrochloride
CID 49860952
Preparation of Ethyl (3-methylpiperidine-1-carbonothioyl)carbamate
CID 142463505
4-[[4-Ethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463534
4-[[4-Phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463591
4-[[4-Methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463642
Preparation of Ethyl 2-(2-methylpiperidin-1-yl)thiazole-4-carboxylate
CID 146501163
4-[[4-Acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463577
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350280
3-Methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501159
4-[[3,4-Dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501174
4-[[4-Amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501180

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 58171996) is 3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is Cc1cnc(CCC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)cn1.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is SXVXVNJAQSJWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-13-10-27-15(11-26-13)5-7-20(31)19-12-35-24(29-19)30-22(32)14-4-6-18-17(9-14)16(3-2-8-25)21(28-18)23(33)34/h4,6,9-12,28H,2-3,5,7-8,25H2,1H3,(H,33,34)(H,29,30,32).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 492.56 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[3-(5-methylpyrazin-2-yl)propanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58171996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).