methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate

C24H41N5O4S — CID 59201294

IUPACmethyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@H](OCCNC(=O)OC)c2nccs2)C1
InChIInChI=1S/C24H41N5O4S/c1-25-16-20(15-18-7-4-3-5-8-18)28-23(30)29-12-6-9-19(17-29)21(22-26-11-14-34-22)33-13-10-27-24(31)32-2/h11,14,18-21,25H,3-10,12-13,15-17H2,1-2H3,(H,27,31)(H,28,30)/t19-,20+,21+/m1/s1
InChIKeyYPWSFZITSVWFSZ-HKBOAZHASA-N
MW495.69 g/mol
LogP3.54
Rot. Bonds11

About methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate

methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate (PubChem CID 59201294) has the molecular formula C24H41N5O4S and a molecular weight of 495.69 g/mol. Its IUPAC name is methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate
PubChem CID59201294
Molecular FormulaC24H41N5O4S
Molecular Weight495.69 g/mol
Exact Mass495.29
IUPAC Namemethyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@H](OCCNC(=O)OC)c2nccs2)C1
InChIInChI=1S/C24H41N5O4S/c1-25-16-20(15-18-7-4-3-5-8-18)28-23(30)29-12-6-9-19(17-29)21(22-26-11-14-34-22)33-13-10-27-24(31)32-2/h11,14,18-21,25H,3-10,12-13,15-17H2,1-2H3,(H,27,31)(H,28,30)/t19-,20+,21+/m1/s1
InChIKeyYPWSFZITSVWFSZ-HKBOAZHASA-N
XLogP3.54
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate (CID 59201294) is methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@H](OCCNC(=O)OC)c2nccs2)C1.
What is the InChIKey of methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate?
The InChIKey is YPWSFZITSVWFSZ-HKBOAZHASA-N. The full InChI is InChI=1S/C24H41N5O4S/c1-25-16-20(15-18-7-4-3-5-8-18)28-23(30)29-12-6-9-19(17-29)21(22-26-11-14-34-22)33-13-10-27-24(31)32-2/h11,14,18-21,25H,3-10,12-13,15-17H2,1-2H3,(H,27,31)(H,28,30)/t19-,20+,21+/m1/s1.
What are the key properties of methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate?
methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate has a molecular weight of 495.69 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(S)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methoxy]ethyl]carbamate is sourced from PubChem (CID 59201294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).