(1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

C19H18FN3S2 — CID 51597033

IUPAC(1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCc1c(CN[C@@H](Cc2ccsc2)c2nccs2)[nH]c2ccc(F)cc12
InChIInChI=1S/C19H18FN3S2/c1-12-15-9-14(20)2-3-16(15)23-18(12)10-22-17(19-21-5-7-25-19)8-13-4-6-24-11-13/h2-7,9,11,17,22-23H,8,10H2,1H3/t17-/m0/s1
InChIKeyDNSVMLCESMURED-KRWDZBQOSA-N
MW371.51 g/mol
LogP5.21
Rot. Bonds6

About (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

(1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (PubChem CID 51597033) has the molecular formula C19H18FN3S2 and a molecular weight of 371.51 g/mol. Its IUPAC name is (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
PubChem CID51597033
Molecular FormulaC19H18FN3S2
Molecular Weight371.51 g/mol
Exact Mass371.09
IUPAC Name(1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESCc1c(CN[C@@H](Cc2ccsc2)c2nccs2)[nH]c2ccc(F)cc12
InChIInChI=1S/C19H18FN3S2/c1-12-15-9-14(20)2-3-16(15)23-18(12)10-22-17(19-21-5-7-25-19)8-13-4-6-24-11-13/h2-7,9,11,17,22-23H,8,10H2,1H3/t17-/m0/s1
InChIKeyDNSVMLCESMURED-KRWDZBQOSA-N
XLogP5.21
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The IUPAC name of (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (CID 51597033) is (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The canonical SMILES for (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is Cc1c(CN[C@@H](Cc2ccsc2)c2nccs2)[nH]c2ccc(F)cc12.
What is the InChIKey of (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The InChIKey is DNSVMLCESMURED-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18FN3S2/c1-12-15-9-14(20)2-3-16(15)23-18(12)10-22-17(19-21-5-7-25-19)8-13-4-6-24-11-13/h2-7,9,11,17,22-23H,8,10H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
(1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine has a molecular weight of 371.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is sourced from PubChem (CID 51597033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).