1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

C24H26N4O4S2 — CID 122436190

IUPAC1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCC(C)CN(Cc1cncs1)C(=O)[C@H](Cc1cscn1)NC(=O)OCc1ccc2occc2c1
InChIInChI=1S/C24H26N4O4S2/c1-16(2)10-28(11-20-9-25-14-34-20)23(29)21(8-19-13-33-15-26-19)27-24(30)32-12-17-3-4-22-18(7-17)5-6-31-22/h3-7,9,13-16,21H,8,10-12H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyURYJCYQAJRLBPT-NRFANRHFSA-N
MW498.63 g/mol
LogP4.87
Rot. Bonds10

About 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 122436190) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Name1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
PubChem CID122436190
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCC(C)CN(Cc1cncs1)C(=O)[C@H](Cc1cscn1)NC(=O)OCc1ccc2occc2c1
InChIInChI=1S/C24H26N4O4S2/c1-16(2)10-28(11-20-9-25-14-34-20)23(29)21(8-19-13-33-15-26-19)27-24(30)32-12-17-3-4-22-18(7-17)5-6-31-22/h3-7,9,13-16,21H,8,10-12H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyURYJCYQAJRLBPT-NRFANRHFSA-N
XLogP4.87
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 122436190) is 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is CC(C)CN(Cc1cncs1)C(=O)[C@H](Cc1cscn1)NC(=O)OCc1ccc2occc2c1.
What is the InChIKey of 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is URYJCYQAJRLBPT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-16(2)10-28(11-20-9-25-14-34-20)23(29)21(8-19-13-33-15-26-19)27-24(30)32-12-17-3-4-22-18(7-17)5-6-31-22/h3-7,9,13-16,21H,8,10-12H2,1-2H3,(H,27,30)/t21-/m0/s1.
What are the key properties of 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 498.63 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 122436190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).