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

C25H34FN5O3S — CID 21029499

IUPACtert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C25H34FN5O3S/c1-25(2,3)34-24(33)31-14-18(13-21(31)23(32)30-10-11-35-15-30)29-8-6-16(7-9-29)22-27-19-5-4-17(26)12-20(19)28-22/h4-5,12,16,18,21H,6-11,13-15H2,1-3H3,(H,27,28)/t18-,21-/m0/s1
InChIKeyJMJYWHXRCJCUHM-RXVVDRJESA-N
MW503.64 g/mol
LogP3.79
Rot. Bonds3

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

tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 21029499) has the molecular formula C25H34FN5O3S and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID21029499
Molecular FormulaC25H34FN5O3S
Molecular Weight503.64 g/mol
Exact Mass503.24
IUPAC Nametert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C25H34FN5O3S/c1-25(2,3)34-24(33)31-14-18(13-21(31)23(32)30-10-11-35-15-30)29-8-6-16(7-9-29)22-27-19-5-4-17(26)12-20(19)28-22/h4-5,12,16,18,21H,6-11,13-15H2,1-3H3,(H,27,28)/t18-,21-/m0/s1
InChIKeyJMJYWHXRCJCUHM-RXVVDRJESA-N
XLogP3.79
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 21029499) is tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is JMJYWHXRCJCUHM-RXVVDRJESA-N. The full InChI is InChI=1S/C25H34FN5O3S/c1-25(2,3)34-24(33)31-14-18(13-21(31)23(32)30-10-11-35-15-30)29-8-6-16(7-9-29)22-27-19-5-4-17(26)12-20(19)28-22/h4-5,12,16,18,21H,6-11,13-15H2,1-3H3,(H,27,28)/t18-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 21029499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).