[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C18H25N3OS — CID 70734178

IUPAC[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(c2nc3ccccc3s2)C[C@H]1CN1CCCCC1
InChIInChI=1S/C18H25N3OS/c22-13-15-12-21(11-14(15)10-20-8-4-1-5-9-20)18-19-16-6-2-3-7-17(16)23-18/h2-3,6-7,14-15,22H,1,4-5,8-13H2/t14-,15-/m1/s1
InChIKeyLQFULGBRRUDQFW-HUUCEWRRSA-N
MW331.48 g/mol
LogP2.83
Rot. Bonds4

About [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70734178) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70734178
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(c2nc3ccccc3s2)C[C@H]1CN1CCCCC1
InChIInChI=1S/C18H25N3OS/c22-13-15-12-21(11-14(15)10-20-8-4-1-5-9-20)18-19-16-6-2-3-7-17(16)23-18/h2-3,6-7,14-15,22H,1,4-5,8-13H2/t14-,15-/m1/s1
InChIKeyLQFULGBRRUDQFW-HUUCEWRRSA-N
XLogP2.83
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133117010
[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 70727514
2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70763911
[1-(2-aminopyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 156607349
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
[(3R,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70726029
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135096527

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 70734178) is [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@H]1CN(c2nc3ccccc3s2)C[C@H]1CN1CCCCC1.
What is the InChIKey of [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is LQFULGBRRUDQFW-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25N3OS/c22-13-15-12-21(11-14(15)10-20-8-4-1-5-9-20)18-19-16-6-2-3-7-17(16)23-18/h2-3,6-7,14-15,22H,1,4-5,8-13H2/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 331.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70734178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).