(2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine

C23H21N5S — CID 87648295

IUPAC(2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
SMILESN[C@@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H21N5S/c24-19(10-18-12-26-21-4-2-1-3-20(18)21)13-27-23-28-14-22(29-23)16-5-6-17-11-25-8-7-15(17)9-16/h1-9,11-12,14,19,26H,10,13,24H2,(H,27,28)/t19-/m1/s1
InChIKeyBLAVYYFRUYHSSA-LJQANCHMSA-N
MW399.52 g/mol
LogP4.82
Rot. Bonds6

About (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine

(2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine (PubChem CID 87648295) has the molecular formula C23H21N5S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
PubChem CID87648295
Molecular FormulaC23H21N5S
Molecular Weight399.52 g/mol
Exact Mass399.15
IUPAC Name(2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
SMILESN[C@@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H21N5S/c24-19(10-18-12-26-21-4-2-1-3-20(18)21)13-27-23-28-14-22(29-23)16-5-6-17-11-25-8-7-15(17)9-16/h1-9,11-12,14,19,26H,10,13,24H2,(H,27,28)/t19-/m1/s1
InChIKeyBLAVYYFRUYHSSA-LJQANCHMSA-N
XLogP4.82
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-indol-3-yl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine
CID 67062617
3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
CID 76571319
5-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 23654593
(2R)-1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
CID 10194205
(2S)-1-(1H-indol-3-yl)-3-(6-pyridin-4-ylquinolin-3-yl)oxypropan-2-amine
CID 10150682
(2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
CID 23646974
(2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 67091459
(2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 67091302
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
CID 23647587
(2R)-3-(2-chlorophenyl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine
CID 67062725
(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine
CID 163482565
(2R)-6-(1H-indol-3-yl)-2-N-(isoquinolin-6-ylmethyl)hexane-2,4-diamine
CID 158689557

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine (CID 87648295) is (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine is N[C@@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
The InChIKey is BLAVYYFRUYHSSA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21N5S/c24-19(10-18-12-26-21-4-2-1-3-20(18)21)13-27-23-28-14-22(29-23)16-5-6-17-11-25-8-7-15(17)9-16/h1-9,11-12,14,19,26H,10,13,24H2,(H,27,28)/t19-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
(2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine has a molecular weight of 399.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine is sourced from PubChem (CID 87648295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).