ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate

C20H26N6O2S — CID 54560820

IUPACethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate
SMILESCCOC(=O)NCCN1CCC(Nc2nc3ccccc3n2Cc2cscn2)C1
InChIInChI=1S/C20H26N6O2S/c1-2-28-20(27)21-8-10-25-9-7-15(11-25)23-19-24-17-5-3-4-6-18(17)26(19)12-16-13-29-14-22-16/h3-6,13-15H,2,7-12H2,1H3,(H,21,27)(H,23,24)
InChIKeyZQKMLQTVNLJHLW-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.77
Rot. Bonds8

About ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate

ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 54560820) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID54560820
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Nameethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate
SMILESCCOC(=O)NCCN1CCC(Nc2nc3ccccc3n2Cc2cscn2)C1
InChIInChI=1S/C20H26N6O2S/c1-2-28-20(27)21-8-10-25-9-7-15(11-25)23-19-24-17-5-3-4-6-18(17)26(19)12-16-13-29-14-22-16/h3-6,13-15H,2,7-12H2,1H3,(H,21,27)(H,23,24)
InChIKeyZQKMLQTVNLJHLW-UHFFFAOYSA-N
XLogP2.77
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid
CID 67895676
N-pyrrolidin-3-yl-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine
CID 15037377
2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylurea
CID 156649814
1-(pyridin-2-ylmethyl)-N-[1-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine
CID 15037489
2-methyl-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 15037404
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]benzimidazol-2-amine
CID 22343536
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine
CID 511008
1-methyl-N-[2-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]indole-2-carboxamide
CID 19105058
[1-methoxy-1-oxo-3-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propan-2-yl]carbamic acid
CID 22343520
ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 19734400
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate
CID 70358450

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate (CID 54560820) is ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate is CCOC(=O)NCCN1CCC(Nc2nc3ccccc3n2Cc2cscn2)C1.
What is the InChIKey of ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is ZQKMLQTVNLJHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-2-28-20(27)21-8-10-25-9-7-15(11-25)23-19-24-17-5-3-4-6-18(17)26(19)12-16-13-29-14-22-16/h3-6,13-15H,2,7-12H2,1H3,(H,21,27)(H,23,24).
What are the key properties of ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate?
ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 414.54 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 54560820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).