N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide

C14H20F3N3OS — CID 95625900

IUPACN-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide
SMILESC[C@H](NC(=O)CCNCC(F)(F)F)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H20F3N3OS/c1-9(13-20-10-4-2-3-5-11(10)22-13)19-12(21)6-7-18-8-14(15,16)17/h9,18H,2-8H2,1H3,(H,19,21)/t9-/m0/s1
InChIKeyZFRHJLXZWLTNJD-VIFPVBQESA-N
MW335.40 g/mol
LogP2.74
Rot. Bonds6

About N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide

N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide (PubChem CID 95625900) has the molecular formula C14H20F3N3OS and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide
PubChem CID95625900
Molecular FormulaC14H20F3N3OS
Molecular Weight335.40 g/mol
Exact Mass335.13
IUPAC NameN-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide
SMILESC[C@H](NC(=O)CCNCC(F)(F)F)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H20F3N3OS/c1-9(13-20-10-4-2-3-5-11(10)22-13)19-12(21)6-7-18-8-14(15,16)17/h9,18H,2-8H2,1H3,(H,19,21)/t9-/m0/s1
InChIKeyZFRHJLXZWLTNJD-VIFPVBQESA-N
XLogP2.74
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide?
The IUPAC name of N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide (CID 95625900) is N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide?
The canonical SMILES for N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide is C[C@H](NC(=O)CCNCC(F)(F)F)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide?
The InChIKey is ZFRHJLXZWLTNJD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20F3N3OS/c1-9(13-20-10-4-2-3-5-11(10)22-13)19-12(21)6-7-18-8-14(15,16)17/h9,18H,2-8H2,1H3,(H,19,21)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide?
N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide has a molecular weight of 335.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide is sourced from PubChem (CID 95625900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).