[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

C17H23N3O2S — CID 133117010

IUPAC[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(c2nc3ccccc3s2)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C17H23N3O2S/c21-12-14-11-20(10-13(14)9-19-5-7-22-8-6-19)17-18-15-3-1-2-4-16(15)23-17/h1-4,13-14,21H,5-12H2/t13-,14-/m0/s1
InChIKeyILYZZLYWVUHBOJ-KBPBESRZSA-N
MW333.46 g/mol
LogP1.67
Rot. Bonds4

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

[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 133117010) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is [(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID133117010
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(c2nc3ccccc3s2)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C17H23N3O2S/c21-12-14-11-20(10-13(14)9-19-5-7-22-8-6-19)17-18-15-3-1-2-4-16(15)23-17/h1-4,13-14,21H,5-12H2/t13-,14-/m0/s1
InChIKeyILYZZLYWVUHBOJ-KBPBESRZSA-N
XLogP1.67
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.67
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
[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 70727514
[(3R,4S)-1-(2,2-diphenylethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724913
4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
4-(1,3-benzothiazol-2-yl)-2-hydroxysulfanylmorpholine
CID 19364528
(6R)-4-(1,3-benzothiazol-2-yl)-6-phenoxy-1,4-oxazepane
CID 75536962
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
N-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-methylmorpholine-4-carboxamide
CID 172881655
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-[2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72863684
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 [(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol (CID 133117010) is [(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@@H]1CN(c2nc3ccccc3s2)C[C@@H]1CN1CCOCC1.
What is the InChIKey of [(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is ILYZZLYWVUHBOJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23N3O2S/c21-12-14-11-20(10-13(14)9-19-5-7-22-8-6-19)17-18-15-3-1-2-4-16(15)23-17/h1-4,13-14,21H,5-12H2/t13-,14-/m0/s1.
What are the key properties of [(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 333.46 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 133117010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).