N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide

C28H27N3O2S — CID 70908858

IUPACN-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2)NC1CCCC1
InChIInChI=1S/C28H27N3O2S/c32-27(30-23-3-1-2-4-23)14-18-5-8-25-21(13-18)15-22(17-33-25)28-31-24-7-6-20(16-26(24)34-28)19-9-11-29-12-10-19/h5-13,16,22-23H,1-4,14-15,17H2,(H,30,32)
InChIKeyKKDOSGUXWWFRFO-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.68
Rot. Bonds5

About N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide

N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide (PubChem CID 70908858) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide
PubChem CID70908858
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC NameN-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2)NC1CCCC1
InChIInChI=1S/C28H27N3O2S/c32-27(30-23-3-1-2-4-23)14-18-5-8-25-21(13-18)15-22(17-33-25)28-31-24-7-6-20(16-26(24)34-28)19-9-11-29-12-10-19/h5-13,16,22-23H,1-4,14-15,17H2,(H,30,32)
InChIKeyKKDOSGUXWWFRFO-UHFFFAOYSA-N
XLogP5.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide?
The IUPAC name of N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide (CID 70908858) is N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide is O=C(Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide?
The InChIKey is KKDOSGUXWWFRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c32-27(30-23-3-1-2-4-23)14-18-5-8-25-21(13-18)15-22(17-33-25)28-31-24-7-6-20(16-26(24)34-28)19-9-11-29-12-10-19/h5-13,16,22-23H,1-4,14-15,17H2,(H,30,32).
What are the key properties of N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide?
N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide has a molecular weight of 469.61 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[3-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]acetamide is sourced from PubChem (CID 70908858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).