N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

C24H23N3OS — CID 89070042

IUPACN-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESC[C@H]1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H23N3OS/c1-16-8-9-17(15-16)20-5-4-14-25-23(20)28-19-12-10-18(11-13-19)26-24-27-21-6-2-3-7-22(21)29-24/h2-7,10-14,16-17H,8-9,15H2,1H3,(H,26,27)/t16-,17+/m0/s1
InChIKeyQVGSQCCCVOUWRP-DLBZAZTESA-N
MW401.54 g/mol
LogP7.13
Rot. Bonds5

About N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 89070042) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID89070042
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC NameN-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESC[C@H]1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H23N3OS/c1-16-8-9-17(15-16)20-5-4-14-25-23(20)28-19-12-10-18(11-13-19)26-24-27-21-6-2-3-7-22(21)29-24/h2-7,10-14,16-17H,8-9,15H2,1H3,(H,26,27)/t16-,17+/m0/s1
InChIKeyQVGSQCCCVOUWRP-DLBZAZTESA-N
XLogP7.13
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 89070042) is N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is C[C@H]1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is QVGSQCCCVOUWRP-DLBZAZTESA-N. The full InChI is InChI=1S/C24H23N3OS/c1-16-8-9-17(15-16)20-5-4-14-25-23(20)28-19-12-10-18(11-13-19)26-24-27-21-6-2-3-7-22(21)29-24/h2-7,10-14,16-17H,8-9,15H2,1H3,(H,26,27)/t16-,17+/m0/s1.
What are the key properties of N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 401.54 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89070042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).