N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

C19H23FN4OS — CID 128994199

IUPACN-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2nc3ccccc3o2)cs1
InChIInChI=1S/C19H23FN4OS/c1-13-21-15(12-26-13)9-24-8-14(20)7-16(24)10-23(2)11-19-22-17-5-3-4-6-18(17)25-19/h3-6,12,14,16H,7-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyPPVKOOPDASBOQM-HOCLYGCPSA-N
MW374.49 g/mol
LogP3.64
Rot. Bonds6

About N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 128994199) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID128994199
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2nc3ccccc3o2)cs1
InChIInChI=1S/C19H23FN4OS/c1-13-21-15(12-26-13)9-24-8-14(20)7-16(24)10-23(2)11-19-22-17-5-3-4-6-18(17)25-19/h3-6,12,14,16H,7-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyPPVKOOPDASBOQM-HOCLYGCPSA-N
XLogP3.64
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (CID 128994199) is N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2nc3ccccc3o2)cs1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is PPVKOOPDASBOQM-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-13-21-15(12-26-13)9-24-8-14(20)7-16(24)10-23(2)11-19-22-17-5-3-4-6-18(17)25-19/h3-6,12,14,16H,7-11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 374.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 128994199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).