(2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride

C16H20Cl2N4OS — CID 119958028

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride
SMILESCc1ncc(CNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)s1.Cl.Cl
InChIInChI=1S/C16H18N4OS.2ClH/c1-10-18-8-12(22-10)9-20-16(21)14(17)6-11-7-19-15-5-3-2-4-13(11)15;;/h2-5,7-8,14,19H,6,9,17H2,1H3,(H,20,21);2*1H/t14-;;/m0../s1
InChIKeyKROMTRSJPOVPBA-UTLKBRERSA-N
MW387.34 g/mol
LogP2.96
Rot. Bonds5

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride (PubChem CID 119958028) has the molecular formula C16H20Cl2N4OS and a molecular weight of 387.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride
PubChem CID119958028
Molecular FormulaC16H20Cl2N4OS
Molecular Weight387.34 g/mol
Exact Mass386.07
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride
SMILESCc1ncc(CNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)s1.Cl.Cl
InChIInChI=1S/C16H18N4OS.2ClH/c1-10-18-8-12(22-10)9-20-16(21)14(17)6-11-7-19-15-5-3-2-4-13(11)15;;/h2-5,7-8,14,19H,6,9,17H2,1H3,(H,20,21);2*1H/t14-;;/m0../s1
InChIKeyKROMTRSJPOVPBA-UTLKBRERSA-N
XLogP2.96
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride (CID 119958028) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride is Cc1ncc(CNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)s1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride?
The InChIKey is KROMTRSJPOVPBA-UTLKBRERSA-N. The full InChI is InChI=1S/C16H18N4OS.2ClH/c1-10-18-8-12(22-10)9-20-16(21)14(17)6-11-7-19-15-5-3-2-4-13(11)15;;/h2-5,7-8,14,19H,6,9,17H2,1H3,(H,20,21);2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride has a molecular weight of 387.34 g/mol, XLogP of 2.96, 5 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-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride is sourced from PubChem (CID 119958028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).