methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate

C21H26N4O2S — CID 3421497

IUPACmethyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CN3CCCN(Cc4csc(C)n4)CC3)c[nH]c2c1
InChIInChI=1S/C21H26N4O2S/c1-15-23-18(14-28-15)13-25-7-3-6-24(8-9-25)12-17-11-22-20-10-16(21(26)27-2)4-5-19(17)20/h4-5,10-11,14,22H,3,6-9,12-13H2,1-2H3
InChIKeyUFMGGJFHLNJMKD-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.43
Rot. Bonds5

About methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate

methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate (PubChem CID 3421497) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
PubChem CID3421497
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Namemethyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CN3CCCN(Cc4csc(C)n4)CC3)c[nH]c2c1
InChIInChI=1S/C21H26N4O2S/c1-15-23-18(14-28-15)13-25-7-3-6-24(8-9-25)12-17-11-22-20-10-16(21(26)27-2)4-5-19(17)20/h4-5,10-11,14,22H,3,6-9,12-13H2,1-2H3
InChIKeyUFMGGJFHLNJMKD-UHFFFAOYSA-N
XLogP3.43
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 23797769
methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 3801354
4-[[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 171910706
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 99842849
methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
CID 70809689
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 47053063
(3,4-dimethoxyphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470579
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate (CID 3421497) is methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(CN3CCCN(Cc4csc(C)n4)CC3)c[nH]c2c1.
What is the InChIKey of methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
The InChIKey is UFMGGJFHLNJMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15-23-18(14-28-15)13-25-7-3-6-24(8-9-25)12-17-11-22-20-10-16(21(26)27-2)4-5-19(17)20/h4-5,10-11,14,22H,3,6-9,12-13H2,1-2H3.
What are the key properties of methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 3421497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).