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

C25H28N4O4S2 — CID 67152949

IUPAC1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCc1nc(CN(CC(C)C)C(=O)C(Cc2cscn2)NC(=O)OCc2ccc3occc3c2)cs1
InChIInChI=1S/C25H28N4O4S2/c1-16(2)10-29(11-21-14-35-17(3)27-21)24(30)22(9-20-13-34-15-26-20)28-25(31)33-12-18-4-5-23-19(8-18)6-7-32-23/h4-8,13-16,22H,9-12H2,1-3H3,(H,28,31)
InChIKeyNHCBQCJNGROVHR-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.18
Rot. Bonds10

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

1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 67152949) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Name1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
PubChem CID67152949
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Name1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
SMILESCc1nc(CN(CC(C)C)C(=O)C(Cc2cscn2)NC(=O)OCc2ccc3occc3c2)cs1
InChIInChI=1S/C25H28N4O4S2/c1-16(2)10-29(11-21-14-35-17(3)27-21)24(30)22(9-20-13-34-15-26-20)28-25(31)33-12-18-4-5-23-19(8-18)6-7-32-23/h4-8,13-16,22H,9-12H2,1-3H3,(H,28,31)
InChIKeyNHCBQCJNGROVHR-UHFFFAOYSA-N
XLogP5.18
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.18
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-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of 1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 67152949) is 1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for 1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for 1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is Cc1nc(CN(CC(C)C)C(=O)C(Cc2cscn2)NC(=O)OCc2ccc3occc3c2)cs1.
What is the InChIKey of 1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
The InChIKey is NHCBQCJNGROVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-16(2)10-29(11-21-14-35-17(3)27-21)24(30)22(9-20-13-34-15-26-20)28-25(31)33-12-18-4-5-23-19(8-18)6-7-32-23/h4-8,13-16,22H,9-12H2,1-3H3,(H,28,31).
What are the key properties of 1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?
1-benzofuran-5-ylmethyl N-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 512.66 g/mol, XLogP of 5.18, 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-[1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 67152949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).