ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H31ClN6O3S — CID 86648786

IUPACethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](NCc3ccccc3)C2)nc1C
InChIInChI=1S/C25H31ClN6O3S/c1-4-17-21(26)31-22(29-17)23(33)30-18-11-12-32(14-19(18)27-13-16-9-7-6-8-10-16)25-28-15(3)20(36-25)24(34)35-5-2/h6-10,18-19,27H,4-5,11-14H2,1-3H3,(H,29,31)(H,30,33)/t18-,19+/m0/s1
InChIKeyUYIGVJAHAQWAHU-RBUKOAKNSA-N
MW531.08 g/mol
LogP3.73
Rot. Bonds9

About ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 86648786) has the molecular formula C25H31ClN6O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID86648786
Molecular FormulaC25H31ClN6O3S
Molecular Weight531.08 g/mol
Exact Mass530.19
IUPAC Nameethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](NCc3ccccc3)C2)nc1C
InChIInChI=1S/C25H31ClN6O3S/c1-4-17-21(26)31-22(29-17)23(33)30-18-11-12-32(14-19(18)27-13-16-9-7-6-8-10-16)25-28-15(3)20(36-25)24(34)35-5-2/h6-10,18-19,27H,4-5,11-14H2,1-3H3,(H,29,31)(H,30,33)/t18-,19+/m0/s1
InChIKeyUYIGVJAHAQWAHU-RBUKOAKNSA-N
XLogP3.73
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 86648786) is ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](NCc3ccccc3)C2)nc1C.
What is the InChIKey of ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UYIGVJAHAQWAHU-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H31ClN6O3S/c1-4-17-21(26)31-22(29-17)23(33)30-18-11-12-32(14-19(18)27-13-16-9-7-6-8-10-16)25-28-15(3)20(36-25)24(34)35-5-2/h6-10,18-19,27H,4-5,11-14H2,1-3H3,(H,29,31)(H,30,33)/t18-,19+/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 531.08 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86648786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).