(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C22H23N5O2S2 — CID 90405697

IUPAC(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3nc4ccccc4s3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H23N5O2S2/c1-26-14-22(24-15-26)31(28,29)27-12-17(16-7-3-2-4-8-16)19(13-27)23-11-21-25-18-9-5-6-10-20(18)30-21/h2-10,14-15,17,19,23H,11-13H2,1H3/t17-,19+/m1/s1
InChIKeyZWJNJRXXLIIXCE-MJGOQNOKSA-N
MW453.59 g/mol
LogP2.98
Rot. Bonds6

About (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405697) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405697
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Name(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3nc4ccccc4s3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H23N5O2S2/c1-26-14-22(24-15-26)31(28,29)27-12-17(16-7-3-2-4-8-16)19(13-27)23-11-21-25-18-9-5-6-10-20(18)30-21/h2-10,14-15,17,19,23H,11-13H2,1H3/t17-,19+/m1/s1
InChIKeyZWJNJRXXLIIXCE-MJGOQNOKSA-N
XLogP2.98
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405697) is (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCc3nc4ccccc4s3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is ZWJNJRXXLIIXCE-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-26-14-22(24-15-26)31(28,29)27-12-17(16-7-3-2-4-8-16)19(13-27)23-11-21-25-18-9-5-6-10-20(18)30-21/h2-10,14-15,17,19,23H,11-13H2,1H3/t17-,19+/m1/s1.
What are the key properties of (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 453.59 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).