methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate

C29H33ClN6O5S — CID 59864592

IUPACmethyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCOCCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3cc(Cl)c(C)[nH]3)[C@@H](OCc3ccccc3)C2)sc1C(=O)OC
InChIInChI=1S/C29H33ClN6O5S/c1-18-20(30)15-22(32-18)27(37)33-21-9-11-36(16-23(21)41-17-19-7-5-4-6-8-19)29-34-24(25(42-29)28(38)40-3)26-31-10-12-35(26)13-14-39-2/h4-8,10,12,15,21,23,32H,9,11,13-14,16-17H2,1-3H3,(H,33,37)/t21-,23+/m1/s1
InChIKeyWBUCILLKOUXTMN-GGAORHGYSA-N
MW613.14 g/mol
LogP4.32
Rot. Bonds11

About methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 59864592) has the molecular formula C29H33ClN6O5S and a molecular weight of 613.14 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID59864592
Molecular FormulaC29H33ClN6O5S
Molecular Weight613.14 g/mol
Exact Mass612.19
IUPAC Namemethyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCOCCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3cc(Cl)c(C)[nH]3)[C@@H](OCc3ccccc3)C2)sc1C(=O)OC
InChIInChI=1S/C29H33ClN6O5S/c1-18-20(30)15-22(32-18)27(37)33-21-9-11-36(16-23(21)41-17-19-7-5-4-6-8-19)29-34-24(25(42-29)28(38)40-3)26-31-10-12-35(26)13-14-39-2/h4-8,10,12,15,21,23,32H,9,11,13-14,16-17H2,1-3H3,(H,33,37)/t21-,23+/m1/s1
InChIKeyWBUCILLKOUXTMN-GGAORHGYSA-N
XLogP4.32
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.14
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate (CID 59864592) is methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate is COCCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3cc(Cl)c(C)[nH]3)[C@@H](OCc3ccccc3)C2)sc1C(=O)OC.
What is the InChIKey of methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is WBUCILLKOUXTMN-GGAORHGYSA-N. The full InChI is InChI=1S/C29H33ClN6O5S/c1-18-20(30)15-22(32-18)27(37)33-21-9-11-36(16-23(21)41-17-19-7-5-4-6-8-19)29-34-24(25(42-29)28(38)40-3)26-31-10-12-35(26)13-14-39-2/h4-8,10,12,15,21,23,32H,9,11,13-14,16-17H2,1-3H3,(H,33,37)/t21-,23+/m1/s1.
What are the key properties of methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 613.14 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59864592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).