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

C17H22FN3S — CID 97231386

IUPACN-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
SMILESC[C@H](NCCCc1nc2c(s1)CCCC2)c1cncc(F)c1
InChIInChI=1S/C17H22FN3S/c1-12(13-9-14(18)11-19-10-13)20-8-4-7-17-21-15-5-2-3-6-16(15)22-17/h9-12,20H,2-8H2,1H3/t12-/m0/s1
InChIKeySMSYHPZVZHSWII-LBPRGKRZSA-N
MW319.45 g/mol
LogP3.84
Rot. Bonds6

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

N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine (PubChem CID 97231386) has the molecular formula C17H22FN3S and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
PubChem CID97231386
Molecular FormulaC17H22FN3S
Molecular Weight319.45 g/mol
Exact Mass319.15
IUPAC NameN-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
SMILESC[C@H](NCCCc1nc2c(s1)CCCC2)c1cncc(F)c1
InChIInChI=1S/C17H22FN3S/c1-12(13-9-14(18)11-19-10-13)20-8-4-7-17-21-15-5-2-3-6-16(15)22-17/h9-12,20H,2-8H2,1H3/t12-/m0/s1
InChIKeySMSYHPZVZHSWII-LBPRGKRZSA-N
XLogP3.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-2-amine
CID 82114962
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 115721383
2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 4223788
N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-methoxybutan-1-amine
CID 115709749
5-[1-(5-fluoro-3-pyridinyl)ethylamino]pentanenitrile
CID 115716617
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 110441669
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 115721045
3-ethoxy-N-[1-(5-fluoro-3-pyridinyl)ethyl]propan-1-amine
CID 115704269
1-(5-fluoro-3-pyridinyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 75502451
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111875895
3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine
CID 94270126
1-[[1-(5-fluoro-3-pyridinyl)ethylamino]methyl]-N,N-dimethylcyclohexan-1-amine
CID 103776011

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The IUPAC name of N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine (CID 97231386) is N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine is C[C@H](NCCCc1nc2c(s1)CCCC2)c1cncc(F)c1.
What is the InChIKey of N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The InChIKey is SMSYHPZVZHSWII-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22FN3S/c1-12(13-9-14(18)11-19-10-13)20-8-4-7-17-21-15-5-2-3-6-16(15)22-17/h9-12,20H,2-8H2,1H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine has a molecular weight of 319.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine is sourced from PubChem (CID 97231386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).