N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C38H45BrN4O3S — CID 10305686

IUPACN-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC3CCN(Cc4ccccc4)CC3)c(Br)c2)C1
InChIInChI=1S/C38H45BrN4O3S/c1-26(2)20-33(41-38(45)36-22-29-10-6-7-11-35(29)47-36)37(44)40-30-14-17-43(25-30)24-28-12-13-34(32(39)21-28)46-31-15-18-42(19-16-31)23-27-8-4-3-5-9-27/h3-13,21-22,26,30-31,33H,14-20,23-25H2,1-2H3,(H,40,44)(H,41,45)/t30-,33-/m0/s1
InChIKeyQEWIELPZVHLURM-DITALETJSA-N
MW717.77 g/mol
LogP7.24
Rot. Bonds12

About N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10305686) has the molecular formula C38H45BrN4O3S and a molecular weight of 717.77 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10305686
Molecular FormulaC38H45BrN4O3S
Molecular Weight717.77 g/mol
Exact Mass716.24
IUPAC NameN-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC3CCN(Cc4ccccc4)CC3)c(Br)c2)C1
InChIInChI=1S/C38H45BrN4O3S/c1-26(2)20-33(41-38(45)36-22-29-10-6-7-11-35(29)47-36)37(44)40-30-14-17-43(25-30)24-28-12-13-34(32(39)21-28)46-31-15-18-42(19-16-31)23-27-8-4-3-5-9-27/h3-13,21-22,26,30-31,33H,14-20,23-25H2,1-2H3,(H,40,44)(H,41,45)/t30-,33-/m0/s1
InChIKeyQEWIELPZVHLURM-DITALETJSA-N
XLogP7.24
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.77
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 10305686) is N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC3CCN(Cc4ccccc4)CC3)c(Br)c2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is QEWIELPZVHLURM-DITALETJSA-N. The full InChI is InChI=1S/C38H45BrN4O3S/c1-26(2)20-33(41-38(45)36-22-29-10-6-7-11-35(29)47-36)37(44)40-30-14-17-43(25-30)24-28-12-13-34(32(39)21-28)46-31-15-18-42(19-16-31)23-27-8-4-3-5-9-27/h3-13,21-22,26,30-31,33H,14-20,23-25H2,1-2H3,(H,40,44)(H,41,45)/t30-,33-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 717.77 g/mol, XLogP of 7.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-bromophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10305686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).