6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide

C20H23N5O2S2 — CID 146421801

IUPAC6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cscn2)cnc1N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H23N5O2S2/c1-15-9-18(29(26,27)24-19-13-28-14-22-19)10-21-20(15)23-17-7-8-25(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,13-14,17,24H,7-8,11-12H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyJDUHKUAOWJVFIU-KRWDZBQOSA-N
MW429.57 g/mol
LogP3.33
Rot. Bonds7

About 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide

6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide (PubChem CID 146421801) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
PubChem CID146421801
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cscn2)cnc1N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H23N5O2S2/c1-15-9-18(29(26,27)24-19-13-28-14-22-19)10-21-20(15)23-17-7-8-25(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,13-14,17,24H,7-8,11-12H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyJDUHKUAOWJVFIU-KRWDZBQOSA-N
XLogP3.33
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide (CID 146421801) is 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide is Cc1cc(S(=O)(=O)Nc2cscn2)cnc1N[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
The InChIKey is JDUHKUAOWJVFIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-15-9-18(29(26,27)24-19-13-28-14-22-19)10-21-20(15)23-17-7-8-25(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,13-14,17,24H,7-8,11-12H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide has a molecular weight of 429.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 146421801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).