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

C24H29N7O5S — CID 58768520

IUPACethyl 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
SMILESCCOC(=O)NCC1Cc2c([nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc23)C(=O)N1
InChIInChI=1S/C24H29N7O5S/c1-4-36-24(35)26-11-14-10-16-15-9-13(5-6-17(15)28-19(16)22(34)27-14)20(32)30-23-29-18(12-37-23)21(33)25-7-8-31(2)3/h5-6,9,12,14,28H,4,7-8,10-11H2,1-3H3,(H,25,33)(H,26,35)(H,27,34)(H,29,30,32)
InChIKeyHJHAOZLWFWVMHV-UHFFFAOYSA-N
MW527.61 g/mol
LogP1.57
Rot. Bonds9

About 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

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 (PubChem CID 58768520) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID58768520
Molecular FormulaC24H29N7O5S
Molecular Weight527.61 g/mol
Exact Mass527.20
IUPAC Nameethyl 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
SMILESCCOC(=O)NCC1Cc2c([nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc23)C(=O)N1
InChIInChI=1S/C24H29N7O5S/c1-4-36-24(35)26-11-14-10-16-15-9-13(5-6-17(15)28-19(16)22(34)27-14)20(32)30-23-29-18(12-37-23)21(33)25-7-8-31(2)3/h5-6,9,12,14,28H,4,7-8,10-11H2,1-3H3,(H,25,33)(H,26,35)(H,27,34)(H,29,30,32)
InChIKeyHJHAOZLWFWVMHV-UHFFFAOYSA-N
XLogP1.57
TPSA157.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide
CID 140511734
3-(3-aminopropyl)-5-[[4-(2-hydroxyethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231879
but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 173232363
N-[2-(dimethylamino)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 110647682
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5023632
3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172108
N-[2-(dimethylamino)ethyl]-2-[(2-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611237
5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
CID 87231545
N-[2-[cyclopropyl(methyl)amino]ethyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 47799154
N-[2-(diaminomethylideneamino)ethyl]-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611078
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930
N-hexyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)NCC1Cc2c([nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc23)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is HJHAOZLWFWVMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c1-4-36-24(35)26-11-14-10-16-15-9-13(5-6-17(15)28-19(16)22(34)27-14)20(32)30-23-29-18(12-37-23)21(33)25-7-8-31(2)3/h5-6,9,12,14,28H,4,7-8,10-11H2,1-3H3,(H,25,33)(H,26,35)(H,27,34)(H,29,30,32).
What are the key properties of 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?
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 has a molecular weight of 527.61 g/mol, XLogP of 1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58768520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).