ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate

C22H25N5O4S — CID 3500785

IUPACethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1csc(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)n1
InChIInChI=1S/C22H25N5O4S/c1-2-31-22(30)26-25-20(29)18-13-32-21(24-18)14-7-9-27(10-8-14)19(28)11-15-12-23-17-6-4-3-5-16(15)17/h3-6,12-14,23H,2,7-11H2,1H3,(H,25,29)(H,26,30)
InChIKeyAPTOARISECKYMG-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.96
Rot. Bonds5

About ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate

ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate (PubChem CID 3500785) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate
PubChem CID3500785
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Nameethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1csc(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)n1
InChIInChI=1S/C22H25N5O4S/c1-2-31-22(30)26-25-20(29)18-13-32-21(24-18)14-7-9-27(10-8-14)19(28)11-15-12-23-17-6-4-3-5-16(15)17/h3-6,12-14,23H,2,7-11H2,1H3,(H,25,29)(H,26,30)
InChIKeyAPTOARISECKYMG-UHFFFAOYSA-N
XLogP2.96
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate (CID 3500785) is ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate is CCOC(=O)NNC(=O)c1csc(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)n1.
What is the InChIKey of ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate?
The InChIKey is APTOARISECKYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-2-31-22(30)26-25-20(29)18-13-32-21(24-18)14-7-9-27(10-8-14)19(28)11-15-12-23-17-6-4-3-5-16(15)17/h3-6,12-14,23H,2,7-11H2,1H3,(H,25,29)(H,26,30).
What are the key properties of ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate?
ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate has a molecular weight of 455.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate is sourced from PubChem (CID 3500785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).