[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

C18H25ClN4OS — CID 70727514

IUPAC[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@@H]2CO)CC1
InChIInChI=1S/C18H25ClN4OS/c1-21-4-6-22(7-5-21)9-13-10-23(11-14(13)12-24)18-20-16-3-2-15(19)8-17(16)25-18/h2-3,8,13-14,24H,4-7,9-12H2,1H3/t13-,14-/m1/s1
InChIKeyHVDXQYQEHGZCIQ-ZIAGYGMSSA-N
MW380.95 g/mol
LogP2.24
Rot. Bonds4

About [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70727514) has the molecular formula C18H25ClN4OS and a molecular weight of 380.95 g/mol. Its IUPAC name is [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70727514
Molecular FormulaC18H25ClN4OS
Molecular Weight380.95 g/mol
Exact Mass380.14
IUPAC Name[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@@H]2CO)CC1
InChIInChI=1S/C18H25ClN4OS/c1-21-4-6-22(7-5-21)9-13-10-23(11-14(13)12-24)18-20-16-3-2-15(19)8-17(16)25-18/h2-3,8,13-14,24H,4-7,9-12H2,1H3/t13-,14-/m1/s1
InChIKeyHVDXQYQEHGZCIQ-ZIAGYGMSSA-N
XLogP2.24
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.95
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70734178
[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133117010
[(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135099778
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
4-(6-chloro-1,3-benzothiazol-2-yl)-N-methylmorpholine-2-carboxamide
CID 166602787
(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155915384
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
CID 68654648

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (CID 70727514) is [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is CN1CCN(C[C@@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is HVDXQYQEHGZCIQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H25ClN4OS/c1-21-4-6-22(7-5-21)9-13-10-23(11-14(13)12-24)18-20-16-3-2-15(19)8-17(16)25-18/h2-3,8,13-14,24H,4-7,9-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 380.95 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70727514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).