prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate

C25H24N4O2S2 — CID 89418662

IUPACprop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC(Sc2ccc3nccc(Nc4ccc5scnc5c4)c3c2)CC1
InChIInChI=1S/C25H24N4O2S2/c1-16(2)31-25(30)29-11-8-18(9-12-29)33-19-4-5-21-20(14-19)22(7-10-26-21)28-17-3-6-24-23(13-17)27-15-32-24/h3-7,10,13-15,18H,1,8-9,11-12H2,2H3,(H,26,28)
InChIKeyNTPYVMNIECXEHI-UHFFFAOYSA-N
MW476.63 g/mol
LogP6.81
Rot. Bonds5

About prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate

prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate (PubChem CID 89418662) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate
PubChem CID89418662
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC Nameprop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC(Sc2ccc3nccc(Nc4ccc5scnc5c4)c3c2)CC1
InChIInChI=1S/C25H24N4O2S2/c1-16(2)31-25(30)29-11-8-18(9-12-29)33-19-4-5-21-20(14-19)22(7-10-26-21)28-17-3-6-24-23(13-17)27-15-32-24/h3-7,10,13-15,18H,1,8-9,11-12H2,2H3,(H,26,28)
InChIKeyNTPYVMNIECXEHI-UHFFFAOYSA-N
XLogP6.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate (CID 89418662) is prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate is C=C(C)OC(=O)N1CCC(Sc2ccc3nccc(Nc4ccc5scnc5c4)c3c2)CC1.
What is the InChIKey of prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate?
The InChIKey is NTPYVMNIECXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-16(2)31-25(30)29-11-8-18(9-12-29)33-19-4-5-21-20(14-19)22(7-10-26-21)28-17-3-6-24-23(13-17)27-15-32-24/h3-7,10,13-15,18H,1,8-9,11-12H2,2H3,(H,26,28).
What are the key properties of prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate?
prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate has a molecular weight of 476.63 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 89418662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).