(1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine

C22H20FN7S2 — CID 86287908

IUPAC(1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccn1-c1nncs1)Cc1cccn1-c1nncs1
InChIInChI=1S/C22H20FN7S2/c1-16(17-6-8-18(23)9-7-17)28(12-19-4-2-10-29(19)21-26-24-14-31-21)13-20-5-3-11-30(20)22-27-25-15-32-22/h2-11,14-16H,12-13H2,1H3/t16-/m1/s1
InChIKeyDYHBKDJDVKGFMS-MRXNPFEDSA-N
MW465.58 g/mol
LogP4.87
Rot. Bonds8

About (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine

(1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine (PubChem CID 86287908) has the molecular formula C22H20FN7S2 and a molecular weight of 465.58 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
PubChem CID86287908
Molecular FormulaC22H20FN7S2
Molecular Weight465.58 g/mol
Exact Mass465.12
IUPAC Name(1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccn1-c1nncs1)Cc1cccn1-c1nncs1
InChIInChI=1S/C22H20FN7S2/c1-16(17-6-8-18(23)9-7-17)28(12-19-4-2-10-29(19)21-26-24-14-31-21)13-20-5-3-11-30(20)22-27-25-15-32-22/h2-11,14-16H,12-13H2,1H3/t16-/m1/s1
InChIKeyDYHBKDJDVKGFMS-MRXNPFEDSA-N
XLogP4.87
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine (CID 86287908) is (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine is C[C@H](c1ccc(F)cc1)N(Cc1cccn1-c1nncs1)Cc1cccn1-c1nncs1.
What is the InChIKey of (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The InChIKey is DYHBKDJDVKGFMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20FN7S2/c1-16(17-6-8-18(23)9-7-17)28(12-19-4-2-10-29(19)21-26-24-14-31-21)13-20-5-3-11-30(20)22-27-25-15-32-22/h2-11,14-16H,12-13H2,1H3/t16-/m1/s1.
What are the key properties of (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
(1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine has a molecular weight of 465.58 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 86287908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).