N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide

C23H28N4O3S — CID 95854291

IUPACN-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide
SMILESCOCCn1cc(C(=O)N2CCC([C@H](NC(C)=O)c3nccs3)CC2)c2ccccc21
InChIInChI=1S/C23H28N4O3S/c1-16(28)25-21(22-24-9-14-31-22)17-7-10-26(11-8-17)23(29)19-15-27(12-13-30-2)20-6-4-3-5-18(19)20/h3-6,9,14-15,17,21H,7-8,10-13H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyJLQGHQPVMNYLNO-NRFANRHFSA-N
MW440.57 g/mol
LogP3.47
Rot. Bonds7

About N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide

N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 95854291) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide
PubChem CID95854291
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide
SMILESCOCCn1cc(C(=O)N2CCC([C@H](NC(C)=O)c3nccs3)CC2)c2ccccc21
InChIInChI=1S/C23H28N4O3S/c1-16(28)25-21(22-24-9-14-31-22)17-7-10-26(11-8-17)23(29)19-15-27(12-13-30-2)20-6-4-3-5-18(19)20/h3-6,9,14-15,17,21H,7-8,10-13H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyJLQGHQPVMNYLNO-NRFANRHFSA-N
XLogP3.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide (CID 95854291) is N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide is COCCn1cc(C(=O)N2CCC([C@H](NC(C)=O)c3nccs3)CC2)c2ccccc21.
What is the InChIKey of N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is JLQGHQPVMNYLNO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16(28)25-21(22-24-9-14-31-22)17-7-10-26(11-8-17)23(29)19-15-27(12-13-30-2)20-6-4-3-5-18(19)20/h3-6,9,14-15,17,21H,7-8,10-13H2,1-2H3,(H,25,28)/t21-/m0/s1.
What are the key properties of N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide?
N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-[1-(2-methoxyethyl)indole-3-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 95854291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).