(2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide

C25H26N4O2S — CID 44530635

IUPAC(2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide
SMILESCC(=O)N[C@H](C(=O)Nc1cccc(-c2ccc(-c3nc4c(C)cccc4[nH]3)s2)c1)C(C)C
InChIInChI=1S/C25H26N4O2S/c1-14(2)22(26-16(4)30)25(31)27-18-9-6-8-17(13-18)20-11-12-21(32-20)24-28-19-10-5-7-15(3)23(19)29-24/h5-14,22H,1-4H3,(H,26,30)(H,27,31)(H,28,29)/t22-/m0/s1
InChIKeyANBOUKNWOMLHMW-QFIPXVFZSA-N
MW446.58 g/mol
LogP5.37
Rot. Bonds6

About (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide

(2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide (PubChem CID 44530635) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide
PubChem CID44530635
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name(2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide
SMILESCC(=O)N[C@H](C(=O)Nc1cccc(-c2ccc(-c3nc4c(C)cccc4[nH]3)s2)c1)C(C)C
InChIInChI=1S/C25H26N4O2S/c1-14(2)22(26-16(4)30)25(31)27-18-9-6-8-17(13-18)20-11-12-21(32-20)24-28-19-10-5-7-15(3)23(19)29-24/h5-14,22H,1-4H3,(H,26,30)(H,27,31)(H,28,29)/t22-/m0/s1
InChIKeyANBOUKNWOMLHMW-QFIPXVFZSA-N
XLogP5.37
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide (CID 44530635) is (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide is CC(=O)N[C@H](C(=O)Nc1cccc(-c2ccc(-c3nc4c(C)cccc4[nH]3)s2)c1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide?
The InChIKey is ANBOUKNWOMLHMW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-14(2)22(26-16(4)30)25(31)27-18-9-6-8-17(13-18)20-11-12-21(32-20)24-28-19-10-5-7-15(3)23(19)29-24/h5-14,22H,1-4H3,(H,26,30)(H,27,31)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide?
(2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide has a molecular weight of 446.58 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-N-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]butanamide is sourced from PubChem (CID 44530635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).