5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one

C26H32N4O2S2 — CID 18404203

IUPAC5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1c(SCCCSCC2CN(C(C)C)C(=O)O2)ccnc1CNc1cnc2ccccc2c1
InChIInChI=1S/C26H32N4O2S2/c1-18(2)30-16-22(32-26(30)31)17-33-11-6-12-34-25-9-10-27-24(19(25)3)15-28-21-13-20-7-4-5-8-23(20)29-14-21/h4-5,7-10,13-14,18,22,28H,6,11-12,15-17H2,1-3H3
InChIKeyUDRVTPKYNQSYAO-UHFFFAOYSA-N
MW496.70 g/mol
LogP5.99
Rot. Bonds11

About 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one

5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 18404203) has the molecular formula C26H32N4O2S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID18404203
Molecular FormulaC26H32N4O2S2
Molecular Weight496.70 g/mol
Exact Mass496.20
IUPAC Name5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1c(SCCCSCC2CN(C(C)C)C(=O)O2)ccnc1CNc1cnc2ccccc2c1
InChIInChI=1S/C26H32N4O2S2/c1-18(2)30-16-22(32-26(30)31)17-33-11-6-12-34-25-9-10-27-24(19(25)3)15-28-21-13-20-7-4-5-8-23(20)29-14-21/h4-5,7-10,13-14,18,22,28H,6,11-12,15-17H2,1-3H3
InChIKeyUDRVTPKYNQSYAO-UHFFFAOYSA-N
XLogP5.99
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one (CID 18404203) is 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one is Cc1c(SCCCSCC2CN(C(C)C)C(=O)O2)ccnc1CNc1cnc2ccccc2c1.
What is the InChIKey of 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is UDRVTPKYNQSYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S2/c1-18(2)30-16-22(32-26(30)31)17-33-11-6-12-34-25-9-10-27-24(19(25)3)15-28-21-13-20-7-4-5-8-23(20)29-14-21/h4-5,7-10,13-14,18,22,28H,6,11-12,15-17H2,1-3H3.
What are the key properties of 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one?
5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 496.70 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3-methyl-2-[(quinolin-3-ylamino)methyl]-4-pyridinyl]sulfanyl]propylsulfanylmethyl]-3-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 18404203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).