2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

C16H18N4OS — CID 139589175

IUPAC2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H](N)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cs1
InChIInChI=1S/C16H18N4OS/c1-10(17)16-20-14(9-22-16)15(21)18-7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8-10,19H,6-7,17H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyXWYCGSFRLLWGTP-JTQLQIEISA-N
MW314.41 g/mol
LogP2.62
Rot. Bonds5

About 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 139589175) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID139589175
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H](N)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cs1
InChIInChI=1S/C16H18N4OS/c1-10(17)16-20-14(9-22-16)15(21)18-7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8-10,19H,6-7,17H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyXWYCGSFRLLWGTP-JTQLQIEISA-N
XLogP2.62
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 139589175) is 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is C[C@H](N)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cs1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XWYCGSFRLLWGTP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10(17)16-20-14(9-22-16)15(21)18-7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8-10,19H,6-7,17H2,1H3,(H,18,21)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139589175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).