methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

C18H19FN4O3S — CID 75410801

IUPACmethyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4nccs4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C18H19FN4O3S/c1-25-18(24)11-2-3-13-14(6-11)22-16(21-13)10-26-15-8-23(7-12(15)19)9-17-20-4-5-27-17/h2-6,12,15H,7-10H2,1H3,(H,21,22)/t12-,15+/m1/s1
InChIKeyCKLKXKTYKYWDFQ-DOMZBBRYSA-N
MW390.44 g/mol
LogP2.55
Rot. Bonds6

About methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 75410801) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
PubChem CID75410801
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Namemethyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4nccs4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C18H19FN4O3S/c1-25-18(24)11-2-3-13-14(6-11)22-16(21-13)10-26-15-8-23(7-12(15)19)9-17-20-4-5-27-17/h2-6,12,15H,7-10H2,1H3,(H,21,22)/t12-,15+/m1/s1
InChIKeyCKLKXKTYKYWDFQ-DOMZBBRYSA-N
XLogP2.55
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (CID 75410801) is methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4nccs4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is CKLKXKTYKYWDFQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-25-18(24)11-2-3-13-14(6-11)22-16(21-13)10-26-15-8-23(7-12(15)19)9-17-20-4-5-27-17/h2-6,12,15H,7-10H2,1H3,(H,21,22)/t12-,15+/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 75410801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).