ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate

C23H23N5O3S2 — CID 154645926

IUPACethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1
InChIInChI=1S/C23H23N5O3S2/c1-2-31-23(30)27-22-26-17-9-8-13(11-18(17)32-22)14-10-16-19(28-33-21(16)24-12-14)20(29)25-15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyJZQPOVRTCNNWSI-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.60
Rot. Bonds5

About ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate

ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 154645926) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID154645926
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Nameethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1
InChIInChI=1S/C23H23N5O3S2/c1-2-31-23(30)27-22-26-17-9-8-13(11-18(17)32-22)14-10-16-19(28-33-21(16)24-12-14)20(29)25-15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyJZQPOVRTCNNWSI-UHFFFAOYSA-N
XLogP5.60
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate (CID 154645926) is ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1.
What is the InChIKey of ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is JZQPOVRTCNNWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-2-31-23(30)27-22-26-17-9-8-13(11-18(17)32-22)14-10-16-19(28-33-21(16)24-12-14)20(29)25-15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate?
ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 481.60 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 154645926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).