[(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid

C23H27FN4O3S2 — CID 87824752

IUPAC[(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(C(NC(=O)S)c4ccc(F)cc4)CC3)ccc2s1
InChIInChI=1S/C23H27FN4O3S2/c1-15-25-20-12-19(6-7-21(20)33-15)31-14-18(29)13-27-8-10-28(11-9-27)22(26-23(30)32)16-2-4-17(24)5-3-16/h2-7,12,18,22,29H,8-11,13-14H2,1H3,(H2,26,30,32)/t18-,22?/m1/s1
InChIKeyNCLDNUHRLAQSSL-ZZWBGTBQSA-N
MW490.63 g/mol
LogP3.44
Rot. Bonds8

About [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid

[(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid (PubChem CID 87824752) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid.

Molecular Properties

Compound Name[(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid
PubChem CID87824752
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name[(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(C(NC(=O)S)c4ccc(F)cc4)CC3)ccc2s1
InChIInChI=1S/C23H27FN4O3S2/c1-15-25-20-12-19(6-7-21(20)33-15)31-14-18(29)13-27-8-10-28(11-9-27)22(26-23(30)32)16-2-4-17(24)5-3-16/h2-7,12,18,22,29H,8-11,13-14H2,1H3,(H2,26,30,32)/t18-,22?/m1/s1
InChIKeyNCLDNUHRLAQSSL-ZZWBGTBQSA-N
XLogP3.44
TPSA77.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534
N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 69220958
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 10276097
2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
CID 11489435
N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 10299739
N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide
CID 91352526
4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide
CID 10184540
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 173163409
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide
CID 22591615
2-[2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 21060622
1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-(3-methylpiperazin-1-yl)propan-2-ol
CID 22064269
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol
CID 69427447

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid?
The IUPAC name of [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid (CID 87824752) is [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid.
What is the SMILES notation for [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid?
The canonical SMILES for [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid is Cc1nc2cc(OC[C@H](O)CN3CCN(C(NC(=O)S)c4ccc(F)cc4)CC3)ccc2s1.
What is the InChIKey of [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid?
The InChIKey is NCLDNUHRLAQSSL-ZZWBGTBQSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-15-25-20-12-19(6-7-21(20)33-15)31-14-18(29)13-27-8-10-28(11-9-27)22(26-23(30)32)16-2-4-17(24)5-3-16/h2-7,12,18,22,29H,8-11,13-14H2,1H3,(H2,26,30,32)/t18-,22?/m1/s1.
What are the key properties of [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid?
[(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid has a molecular weight of 490.63 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]carbamothioic S-acid is sourced from PubChem (CID 87824752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).