N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine

C22H25N3OS — CID 58548636

IUPACN-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(OC2CC(Nc3nc4ccccc4s3)C2)c(C2CCCCC2)c1
InChIInChI=1S/C22H25N3OS/c1-2-7-15(8-3-1)18-9-6-12-23-21(18)26-17-13-16(14-17)24-22-25-19-10-4-5-11-20(19)27-22/h4-6,9-12,15-17H,1-3,7-8,13-14H2,(H,24,25)
InChIKeyMVBKUCNWAXTMNT-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.76
Rot. Bonds5

About N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine

N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine (PubChem CID 58548636) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine
PubChem CID58548636
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(OC2CC(Nc3nc4ccccc4s3)C2)c(C2CCCCC2)c1
InChIInChI=1S/C22H25N3OS/c1-2-7-15(8-3-1)18-9-6-12-23-21(18)26-17-13-16(14-17)24-22-25-19-10-4-5-11-20(19)27-22/h4-6,9-12,15-17H,1-3,7-8,13-14H2,(H,24,25)
InChIKeyMVBKUCNWAXTMNT-UHFFFAOYSA-N
XLogP5.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine (CID 58548636) is N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine is c1cnc(OC2CC(Nc3nc4ccccc4s3)C2)c(C2CCCCC2)c1.
What is the InChIKey of N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine?
The InChIKey is MVBKUCNWAXTMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-2-7-15(8-3-1)18-9-6-12-23-21(18)26-17-13-16(14-17)24-22-25-19-10-4-5-11-20(19)27-22/h4-6,9-12,15-17H,1-3,7-8,13-14H2,(H,24,25).
What are the key properties of N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine?
N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine has a molecular weight of 379.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyclohexyl-2-pyridinyl)oxy]cyclobutyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58548636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).