(2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol

C25H27N3OS — CID 101237578

IUPAC(2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)N(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1
InChIInChI=1S/C25H27N3OS/c1-30-15-14-23(18-29)28(16-21-12-10-19-6-2-4-8-24(19)26-21)17-22-13-11-20-7-3-5-9-25(20)27-22/h2-13,23,29H,14-18H2,1H3/t23-/m0/s1
InChIKeyZZJKWUXKSHLPEA-QHCPKHFHSA-N
MW417.58 g/mol
LogP4.90
Rot. Bonds9

About (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol

(2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol (PubChem CID 101237578) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol
PubChem CID101237578
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name(2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)N(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1
InChIInChI=1S/C25H27N3OS/c1-30-15-14-23(18-29)28(16-21-12-10-19-6-2-4-8-24(19)26-21)17-22-13-11-20-7-3-5-9-25(20)27-22/h2-13,23,29H,14-18H2,1H3/t23-/m0/s1
InChIKeyZZJKWUXKSHLPEA-QHCPKHFHSA-N
XLogP4.90
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol (CID 101237578) is (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol is CSCC[C@@H](CO)N(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1.
What is the InChIKey of (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol?
The InChIKey is ZZJKWUXKSHLPEA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-30-15-14-23(18-29)28(16-21-12-10-19-6-2-4-8-24(19)26-21)17-22-13-11-20-7-3-5-9-25(20)27-22/h2-13,23,29H,14-18H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol?
(2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol has a molecular weight of 417.58 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 101237578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).