tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate

C20H31N3O3S — CID 54201221

IUPACtert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
SMILESC=C(C)NC1CCCCC1C[C@H](NC(=O)OC(C)(C)C)C(=O)c1nccs1
InChIInChI=1S/C20H31N3O3S/c1-13(2)22-15-9-7-6-8-14(15)12-16(17(24)18-21-10-11-27-18)23-19(25)26-20(3,4)5/h10-11,14-16,22H,1,6-9,12H2,2-5H3,(H,23,25)/t14?,15?,16-/m0/s1
InChIKeyDECZOCIXYYUFMV-GPANFISMSA-N
MW393.55 g/mol
LogP4.29
Rot. Bonds7

About tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate (PubChem CID 54201221) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
PubChem CID54201221
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
SMILESC=C(C)NC1CCCCC1C[C@H](NC(=O)OC(C)(C)C)C(=O)c1nccs1
InChIInChI=1S/C20H31N3O3S/c1-13(2)22-15-9-7-6-8-14(15)12-16(17(24)18-21-10-11-27-18)23-19(25)26-20(3,4)5/h10-11,14-16,22H,1,6-9,12H2,2-5H3,(H,23,25)/t14?,15?,16-/m0/s1
InChIKeyDECZOCIXYYUFMV-GPANFISMSA-N
XLogP4.29
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate (CID 54201221) is tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate is C=C(C)NC1CCCCC1C[C@H](NC(=O)OC(C)(C)C)C(=O)c1nccs1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate?
The InChIKey is DECZOCIXYYUFMV-GPANFISMSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-13(2)22-15-9-7-6-8-14(15)12-16(17(24)18-21-10-11-27-18)23-19(25)26-20(3,4)5/h10-11,14-16,22H,1,6-9,12H2,2-5H3,(H,23,25)/t14?,15?,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate has a molecular weight of 393.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 54201221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).