N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C19H24N6OS — CID 110996961

IUPACN-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H24N6OS/c1-13-17(27-12-25-13)18(26)21-9-10-23-19(20-2)22-8-7-14-11-24-16-6-4-3-5-15(14)16/h3-6,11-12,24H,7-10H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeyBRNDNSJBUVTJTH-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.07
Rot. Bonds7

About N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 110996961) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID110996961
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC NameN-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H24N6OS/c1-13-17(27-12-25-13)18(26)21-9-10-23-19(20-2)22-8-7-14-11-24-16-6-4-3-5-15(14)16/h3-6,11-12,24H,7-10H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeyBRNDNSJBUVTJTH-UHFFFAOYSA-N
XLogP2.07
TPSA94.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 110995562
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110954335
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 74246486
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111342347
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110995215
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110997009
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 110996155
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 27645794
1-[2-(1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 110997135
N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110853427

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 110996961) is N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is C/N=C(\NCCNC(=O)c1scnc1C)NCCc1c[nH]c2ccccc12.
What is the InChIKey of N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is BRNDNSJBUVTJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-13-17(27-12-25-13)18(26)21-9-10-23-19(20-2)22-8-7-14-11-24-16-6-4-3-5-15(14)16/h3-6,11-12,24H,7-10H2,1-2H3,(H,21,26)(H2,20,22,23).
What are the key properties of N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 110996961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).