(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide

C22H24N4O4S3 — CID 58276930

IUPAC(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide
SMILESCC(C)c1nc(CN(C)C(=O)[C@H](Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cs1
InChIInChI=1S/C22H24N4O4S3/c1-14(2)21-24-17(12-32-21)10-26(3)22(27)19(9-16-11-31-13-23-16)25-33(28,29)18-4-5-20-15(8-18)6-7-30-20/h4-8,11-14,19,25H,9-10H2,1-3H3/t19-/m0/s1
InChIKeySGPRDWMBTFISQM-IBGZPJMESA-N
MW504.66 g/mol
LogP4.02
Rot. Bonds9

About (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 58276930) has the molecular formula C22H24N4O4S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide
PubChem CID58276930
Molecular FormulaC22H24N4O4S3
Molecular Weight504.66 g/mol
Exact Mass504.10
IUPAC Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide
SMILESCC(C)c1nc(CN(C)C(=O)[C@H](Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cs1
InChIInChI=1S/C22H24N4O4S3/c1-14(2)21-24-17(12-32-21)10-26(3)22(27)19(9-16-11-31-13-23-16)25-33(28,29)18-4-5-20-15(8-18)6-7-30-20/h4-8,11-14,19,25H,9-10H2,1-3H3/t19-/m0/s1
InChIKeySGPRDWMBTFISQM-IBGZPJMESA-N
XLogP4.02
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide (CID 58276930) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide is CC(C)c1nc(CN(C)C(=O)[C@H](Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cs1.
What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is SGPRDWMBTFISQM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O4S3/c1-14(2)21-24-17(12-32-21)10-26(3)22(27)19(9-16-11-31-13-23-16)25-33(28,29)18-4-5-20-15(8-18)6-7-30-20/h4-8,11-14,19,25H,9-10H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 504.66 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 58276930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).