[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone

C25H21FN4OS2 — CID 1427983

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone
SMILESO=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H21FN4OS2/c26-18-7-5-17(6-8-18)16-30-20-9-14-32-23(20)15-21(30)24(31)28-10-12-29(13-11-28)25-27-19-3-1-2-4-22(19)33-25/h1-9,14-15H,10-13,16H2
InChIKeySSMSRCREMRPYPE-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.46
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone (PubChem CID 1427983) has the molecular formula C25H21FN4OS2 and a molecular weight of 476.60 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone
PubChem CID1427983
Molecular FormulaC25H21FN4OS2
Molecular Weight476.60 g/mol
Exact Mass476.11
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone
SMILESO=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H21FN4OS2/c26-18-7-5-17(6-8-18)16-30-20-9-14-32-23(20)15-21(30)24(31)28-10-12-29(13-11-28)25-27-19-3-1-2-4-22(19)33-25/h1-9,14-15H,10-13,16H2
InChIKeySSMSRCREMRPYPE-UHFFFAOYSA-N
XLogP5.46
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-(2-(Ethylsulfonyl)phenyl)(4-(6-fluorobenzo[d]thiazol-2-yl)-2-methylpiperazin-1-yl)methanone
CID 132145761
[(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 132145848
US11660293, Example 61
CID 137527030
4-(4-Fluoro-benzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid thiazol-2-ylamide
CID 644553
(4-Benzothiazol-2-yl-piperazin-1-yl)-(4-benzyl-4H-thieno[3,2-b]pyrrol-5-yl)-methanone
CID 3225147
(4-(Benzo[d]thiazol-2-yl)piperazin-1-yl)(benzo[d]thiazol-6-yl)methanone
CID 7096387
4-[4-(6-Fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 7292583
N-2-(dimethylamino)ethyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 7507743
2-(4-Fluorophenyl)-N-(2-thienylmethyl)imidazo[2,1-B][1,3]benzothiazole-7-carboxamide
CID 16018578
6-[(4-Benzylpiperazin-1-yl)carbonyl]-2-piperidin-1-yl-1,3-benzothiazole
CID 20889639
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 24892653
[(3aR,6aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 122180323

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone (CID 1427983) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone is O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone?
The InChIKey is SSMSRCREMRPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4OS2/c26-18-7-5-17(6-8-18)16-30-20-9-14-32-23(20)15-21(30)24(31)28-10-12-29(13-11-28)25-27-19-3-1-2-4-22(19)33-25/h1-9,14-15H,10-13,16H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone has a molecular weight of 476.60 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone is sourced from PubChem (CID 1427983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).