4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine

C19H27N3OS — CID 100874340

IUPAC4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine
SMILESC[C@@H](Cc1nc2ccccc2s1)N1CC[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C19H27N3OS/c1-15(12-19-20-17-4-2-3-5-18(17)24-19)22-7-6-16(14-22)13-21-8-10-23-11-9-21/h2-5,15-16H,6-14H2,1H3/t15-,16-/m0/s1
InChIKeyATVVIBIAKLDNET-HOTGVXAUSA-N
MW345.51 g/mol
LogP2.88
Rot. Bonds5

About 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine

4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine (PubChem CID 100874340) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine
PubChem CID100874340
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine
SMILESC[C@@H](Cc1nc2ccccc2s1)N1CC[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C19H27N3OS/c1-15(12-19-20-17-4-2-3-5-18(17)24-19)22-7-6-16(14-22)13-21-8-10-23-11-9-21/h2-5,15-16H,6-14H2,1H3/t15-,16-/m0/s1
InChIKeyATVVIBIAKLDNET-HOTGVXAUSA-N
XLogP2.88
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine with MolForge

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Related Compounds

methyl 2-[(2R)-4-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]morpholin-2-yl]acetate
CID 96548441
N-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 141142591
2-(1,3-benzothiazol-2-yl)-1-(4-propylmorpholin-2-yl)ethanol
CID 79826331
(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95606777
N-(1,3-benzothiazol-2-ylmethyl)morpholin-4-amine
CID 83020838
2-[2-(4-ethylpiperidin-1-yl)ethyl]-1,3-benzothiazole
CID 22989637
[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133117010
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(4-methylmorpholin-2-yl)ethanamine
CID 79826726
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
N-[3-(1,3-benzothiazol-2-yl)-2-methylpropyl]cyclopropanamine
CID 104631791
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine?
The IUPAC name of 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine (CID 100874340) is 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine is C[C@@H](Cc1nc2ccccc2s1)N1CC[C@@H](CN2CCOCC2)C1.
What is the InChIKey of 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine?
The InChIKey is ATVVIBIAKLDNET-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-15(12-19-20-17-4-2-3-5-18(17)24-19)22-7-6-16(14-22)13-21-8-10-23-11-9-21/h2-5,15-16H,6-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine?
4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine has a molecular weight of 345.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)propan-2-yl]pyrrolidin-3-yl]methyl]morpholine is sourced from PubChem (CID 100874340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).