benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C27H31FN6O3S — CID 67506312

IUPACbenzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4ccc(F)cc4[nH]3)CC2)CN1C(=O)OCc1ccccc1)N1CCSC1
InChIInChI=1S/C27H31FN6O3S/c28-20-6-7-22-23(14-20)30-26(29-22)32-10-8-31(9-11-32)21-15-24(25(35)33-12-13-38-18-33)34(16-21)27(36)37-17-19-4-2-1-3-5-19/h1-7,14,21,24H,8-13,15-18H2,(H,29,30)/t21-,24-/m0/s1
InChIKeyFSFQEVMZQPPWNF-URXFXBBRSA-N
MW538.65 g/mol
LogP3.14
Rot. Bonds5

About benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67506312) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67506312
Molecular FormulaC27H31FN6O3S
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Namebenzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4ccc(F)cc4[nH]3)CC2)CN1C(=O)OCc1ccccc1)N1CCSC1
InChIInChI=1S/C27H31FN6O3S/c28-20-6-7-22-23(14-20)30-26(29-22)32-10-8-31(9-11-32)21-15-24(25(35)33-12-13-38-18-33)34(16-21)27(36)37-17-19-4-2-1-3-5-19/h1-7,14,21,24H,8-13,15-18H2,(H,29,30)/t21-,24-/m0/s1
InChIKeyFSFQEVMZQPPWNF-URXFXBBRSA-N
XLogP3.14
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67506312) is benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is O=C([C@@H]1C[C@H](N2CCN(c3nc4ccc(F)cc4[nH]3)CC2)CN1C(=O)OCc1ccccc1)N1CCSC1.
What is the InChIKey of benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is FSFQEVMZQPPWNF-URXFXBBRSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c28-20-6-7-22-23(14-20)30-26(29-22)32-10-8-31(9-11-32)21-15-24(25(35)33-12-13-38-18-33)34(16-21)27(36)37-17-19-4-2-1-3-5-19/h1-7,14,21,24H,8-13,15-18H2,(H,29,30)/t21-,24-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).