(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

C25H31N5O4S2 — CID 58276911

IUPAC(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCc1nc(CN(CC(C)C)C(=O)[C@H](C)N(Cc2cncn2C)S(=O)(=O)c2ccc3occc3c2)cs1
InChIInChI=1S/C25H31N5O4S2/c1-17(2)12-29(13-21-15-35-19(4)27-21)25(31)18(3)30(14-22-11-26-16-28(22)5)36(32,33)23-6-7-24-20(10-23)8-9-34-24/h6-11,15-18H,12-14H2,1-5H3/t18-/m0/s1
InChIKeyGZCNXFRCIOGYGB-SFHVURJKSA-N
MW529.69 g/mol
LogP4.20
Rot. Bonds10

About (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 58276911) has the molecular formula C25H31N5O4S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID58276911
Molecular FormulaC25H31N5O4S2
Molecular Weight529.69 g/mol
Exact Mass529.18
IUPAC Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCc1nc(CN(CC(C)C)C(=O)[C@H](C)N(Cc2cncn2C)S(=O)(=O)c2ccc3occc3c2)cs1
InChIInChI=1S/C25H31N5O4S2/c1-17(2)12-29(13-21-15-35-19(4)27-21)25(31)18(3)30(14-22-11-26-16-28(22)5)36(32,33)23-6-7-24-20(10-23)8-9-34-24/h6-11,15-18H,12-14H2,1-5H3/t18-/m0/s1
InChIKeyGZCNXFRCIOGYGB-SFHVURJKSA-N
XLogP4.20
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide (CID 58276911) is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide is Cc1nc(CN(CC(C)C)C(=O)[C@H](C)N(Cc2cncn2C)S(=O)(=O)c2ccc3occc3c2)cs1.
What is the InChIKey of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is GZCNXFRCIOGYGB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N5O4S2/c1-17(2)12-29(13-21-15-35-19(4)27-21)25(31)18(3)30(14-22-11-26-16-28(22)5)36(32,33)23-6-7-24-20(10-23)8-9-34-24/h6-11,15-18H,12-14H2,1-5H3/t18-/m0/s1.
What are the key properties of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide?
(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 529.69 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-methylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 58276911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).