2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid

C20H26ClN5O5S — CID 140558097

IUPAC2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@@H]1CN(c2nc(C(=O)CC)c(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C20H26ClN5O5S/c1-4-10-16(21)25-17(22-10)18(28)23-11-7-8-26(9-13(11)31-6-3)20-24-14(12(27)5-2)15(32-20)19(29)30/h11,13H,4-9H2,1-3H3,(H,22,25)(H,23,28)(H,29,30)/t11-,13+/m0/s1
InChIKeyMVAJROXJOFLCHX-WCQYABFASA-N
MW483.98 g/mol
LogP2.79
Rot. Bonds9

About 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid

2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid (PubChem CID 140558097) has the molecular formula C20H26ClN5O5S and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid
PubChem CID140558097
Molecular FormulaC20H26ClN5O5S
Molecular Weight483.98 g/mol
Exact Mass483.13
IUPAC Name2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@@H]1CN(c2nc(C(=O)CC)c(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C20H26ClN5O5S/c1-4-10-16(21)25-17(22-10)18(28)23-11-7-8-26(9-13(11)31-6-3)20-24-14(12(27)5-2)15(32-20)19(29)30/h11,13H,4-9H2,1-3H3,(H,22,25)(H,23,28)(H,29,30)/t11-,13+/m0/s1
InChIKeyMVAJROXJOFLCHX-WCQYABFASA-N
XLogP2.79
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid (CID 140558097) is 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid is CCO[C@@H]1CN(c2nc(C(=O)CC)c(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1.
What is the InChIKey of 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MVAJROXJOFLCHX-WCQYABFASA-N. The full InChI is InChI=1S/C20H26ClN5O5S/c1-4-10-16(21)25-17(22-10)18(28)23-11-7-8-26(9-13(11)31-6-3)20-24-14(12(27)5-2)15(32-20)19(29)30/h11,13H,4-9H2,1-3H3,(H,22,25)(H,23,28)(H,29,30)/t11-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 483.98 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 140558097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).