2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C18H23N3OS — CID 68991918

IUPAC2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESNCC1CCCN1c1ccc(-c2nc3c(s2)C(O)CCC3)cc1
InChIInChI=1S/C18H23N3OS/c19-11-14-3-2-10-21(14)13-8-6-12(7-9-13)18-20-15-4-1-5-16(22)17(15)23-18/h6-9,14,16,22H,1-5,10-11,19H2
InChIKeyFSVHVPHIBIGSJF-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.11
Rot. Bonds3

About 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 68991918) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID68991918
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESNCC1CCCN1c1ccc(-c2nc3c(s2)C(O)CCC3)cc1
InChIInChI=1S/C18H23N3OS/c19-11-14-3-2-10-21(14)13-8-6-12(7-9-13)18-20-15-4-1-5-16(22)17(15)23-18/h6-9,14,16,22H,1-5,10-11,19H2
InChIKeyFSVHVPHIBIGSJF-UHFFFAOYSA-N
XLogP3.11
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 46193553
2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 103399648
2-naphthalen-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 62715538
2-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 63839275
[(2R)-1-phenylpiperidin-2-yl]methanamine
CID 131023899
(1-pyridin-4-ylazepan-2-yl)methanamine
CID 116640201
[(2R)-1-pyrimidin-5-ylpyrrolidin-2-yl]methanamine
CID 131071995
2-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 107931946
2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 107281350
[1-(4-chlorophenyl)azetidin-2-yl]methanamine
CID 115020899
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 16643268
3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide
CID 119776774

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 68991918) is 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is NCC1CCCN1c1ccc(-c2nc3c(s2)C(O)CCC3)cc1.
What is the InChIKey of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is FSVHVPHIBIGSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c19-11-14-3-2-10-21(14)13-8-6-12(7-9-13)18-20-15-4-1-5-16(22)17(15)23-18/h6-9,14,16,22H,1-5,10-11,19H2.
What are the key properties of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 329.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 68991918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).