(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide

C21H23N3OS2 — CID 97249087

IUPAC(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESC[C@@H](Sc1nc2ccccc2s1)C(=O)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C21H23N3OS2/c1-15(26-21-23-18-9-5-6-10-19(18)27-21)20(25)22-13-16-11-12-24(14-16)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyCYRHEAIRXFQTMM-HZPDHXFCSA-N
MW397.57 g/mol
LogP4.42
Rot. Bonds6

About (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide (PubChem CID 97249087) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
PubChem CID97249087
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESC[C@@H](Sc1nc2ccccc2s1)C(=O)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C21H23N3OS2/c1-15(26-21-23-18-9-5-6-10-19(18)27-21)20(25)22-13-16-11-12-24(14-16)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyCYRHEAIRXFQTMM-HZPDHXFCSA-N
XLogP4.42
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 55853656
2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
CID 97248805
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 45173814
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 98751980
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 112781150
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
CID 7756895
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide (CID 97249087) is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide is C[C@@H](Sc1nc2ccccc2s1)C(=O)NC[C@H]1CCN(c2ccccc2)C1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The InChIKey is CYRHEAIRXFQTMM-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-15(26-21-23-18-9-5-6-10-19(18)27-21)20(25)22-13-16-11-12-24(14-16)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,22,25)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide has a molecular weight of 397.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 97249087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).