(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride

C17H22Cl2N4OS — CID 119958111

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
SMILESCCC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)c1nccs1.Cl.Cl
InChIInChI=1S/C17H20N4OS.2ClH/c1-2-14(17-19-7-8-23-17)21-16(22)13(18)9-11-10-20-15-6-4-3-5-12(11)15;;/h3-8,10,13-14,20H,2,9,18H2,1H3,(H,21,22);2*1H/t13-,14?;;/m0../s1
InChIKeyLHPMYIPMFRGAFD-RBUUAABPSA-N
MW401.36 g/mol
LogP3.61
Rot. Bonds6

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride (PubChem CID 119958111) has the molecular formula C17H22Cl2N4OS and a molecular weight of 401.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
PubChem CID119958111
Molecular FormulaC17H22Cl2N4OS
Molecular Weight401.36 g/mol
Exact Mass400.09
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
SMILESCCC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)c1nccs1.Cl.Cl
InChIInChI=1S/C17H20N4OS.2ClH/c1-2-14(17-19-7-8-23-17)21-16(22)13(18)9-11-10-20-15-6-4-3-5-12(11)15;;/h3-8,10,13-14,20H,2,9,18H2,1H3,(H,21,22);2*1H/t13-,14?;;/m0../s1
InChIKeyLHPMYIPMFRGAFD-RBUUAABPSA-N
XLogP3.61
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,3-thiazol-2-yl)propan-1-one
CID 142648564
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956120
2-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 63612745
(2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide
CID 104867085
(2R)-2-amino-N-[1-(dimethylamino)propan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 104910967
(2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide
CID 104864189
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
2-amino-N-(4-hydroxybutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 114350867
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 119956347
(2S)-2-amino-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride (CID 119958111) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride is CCC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)c1nccs1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride?
The InChIKey is LHPMYIPMFRGAFD-RBUUAABPSA-N. The full InChI is InChI=1S/C17H20N4OS.2ClH/c1-2-14(17-19-7-8-23-17)21-16(22)13(18)9-11-10-20-15-6-4-3-5-12(11)15;;/h3-8,10,13-14,20H,2,9,18H2,1H3,(H,21,22);2*1H/t13-,14?;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride has a molecular weight of 401.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride is sourced from PubChem (CID 119958111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).