[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone

C32H29BrN4OS — CID 68664719

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone
SMILESO=C(c1c(-c2ccccc2)c(-c2cccc(Br)c2)cn1Cc1cscn1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C32H29BrN4OS/c33-26-13-7-12-25(17-26)29-20-36(19-27-21-39-22-35-27)31(30(29)24-10-5-2-6-11-24)32(38)37-15-14-34-18-28(37)16-23-8-3-1-4-9-23/h1-13,17,20-22,28,34H,14-16,18-19H2/t28-/m1/s1
InChIKeyVLCPFSVEPNEGCC-MUUNZHRXSA-N
MW597.58 g/mol
LogP6.75
Rot. Bonds7

About [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone

[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone (PubChem CID 68664719) has the molecular formula C32H29BrN4OS and a molecular weight of 597.58 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone
PubChem CID68664719
Molecular FormulaC32H29BrN4OS
Molecular Weight597.58 g/mol
Exact Mass596.12
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone
SMILESO=C(c1c(-c2ccccc2)c(-c2cccc(Br)c2)cn1Cc1cscn1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C32H29BrN4OS/c33-26-13-7-12-25(17-26)29-20-36(19-27-21-39-22-35-27)31(30(29)24-10-5-2-6-11-24)32(38)37-15-14-34-18-28(37)16-23-8-3-1-4-9-23/h1-13,17,20-22,28,34H,14-16,18-19H2/t28-/m1/s1
InChIKeyVLCPFSVEPNEGCC-MUUNZHRXSA-N
XLogP6.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone (CID 68664719) is [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone is O=C(c1c(-c2ccccc2)c(-c2cccc(Br)c2)cn1Cc1cscn1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone?
The InChIKey is VLCPFSVEPNEGCC-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H29BrN4OS/c33-26-13-7-12-25(17-26)29-20-36(19-27-21-39-22-35-27)31(30(29)24-10-5-2-6-11-24)32(38)37-15-14-34-18-28(37)16-23-8-3-1-4-9-23/h1-13,17,20-22,28,34H,14-16,18-19H2/t28-/m1/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone?
[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone has a molecular weight of 597.58 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-phenyl-1-(1,3-thiazol-4-ylmethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 68664719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).