(7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C17H21FN4S — CID 97233253

IUPAC(7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCc1nc2c(s1)[C@H](N[C@H]1CCN(c3ncccc3F)C1)CCC2
InChIInChI=1S/C17H21FN4S/c1-11-20-14-5-2-6-15(16(14)23-11)21-12-7-9-22(10-12)17-13(18)4-3-8-19-17/h3-4,8,12,15,21H,2,5-7,9-10H2,1H3/t12-,15+/m0/s1
InChIKeyXNANPLYADYCCHC-SWLSCSKDSA-N
MW332.45 g/mol
LogP3.23
Rot. Bonds3

About (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

(7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 97233253) has the molecular formula C17H21FN4S and a molecular weight of 332.45 g/mol. Its IUPAC name is (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name(7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID97233253
Molecular FormulaC17H21FN4S
Molecular Weight332.45 g/mol
Exact Mass332.15
IUPAC Name(7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCc1nc2c(s1)[C@H](N[C@H]1CCN(c3ncccc3F)C1)CCC2
InChIInChI=1S/C17H21FN4S/c1-11-20-14-5-2-6-15(16(14)23-11)21-12-7-9-22(10-12)17-13(18)4-3-8-19-17/h3-4,8,12,15,21H,2,5-7,9-10H2,1H3/t12-,15+/m0/s1
InChIKeyXNANPLYADYCCHC-SWLSCSKDSA-N
XLogP3.23
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 97233253) is (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is Cc1nc2c(s1)[C@H](N[C@H]1CCN(c3ncccc3F)C1)CCC2.
What is the InChIKey of (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is XNANPLYADYCCHC-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21FN4S/c1-11-20-14-5-2-6-15(16(14)23-11)21-12-7-9-22(10-12)17-13(18)4-3-8-19-17/h3-4,8,12,15,21H,2,5-7,9-10H2,1H3/t12-,15+/m0/s1.
What are the key properties of (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
(7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 332.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 97233253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).