2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

C22H21N5O2S — CID 171906863

IUPAC2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1nc(C(=O)NCc2ccccn2)cs1
InChIInChI=1S/C22H21N5O2S/c1-14(26-20(28)10-15-11-24-18-8-3-2-7-17(15)18)22-27-19(13-30-22)21(29)25-12-16-6-4-5-9-23-16/h2-9,11,13-14,24H,10,12H2,1H3,(H,25,29)(H,26,28)/t14-/m1/s1
InChIKeyGLRPNNCRQUQVQN-CQSZACIVSA-N
MW419.51 g/mol
LogP3.37
Rot. Bonds7

About 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 171906863) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID171906863
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1nc(C(=O)NCc2ccccn2)cs1
InChIInChI=1S/C22H21N5O2S/c1-14(26-20(28)10-15-11-24-18-8-3-2-7-17(15)18)22-27-19(13-30-22)21(29)25-12-16-6-4-5-9-23-16/h2-9,11,13-14,24H,10,12H2,1H3,(H,25,29)(H,26,28)/t14-/m1/s1
InChIKeyGLRPNNCRQUQVQN-CQSZACIVSA-N
XLogP3.37
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-2-[1-(propanoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 90757467
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CID 63612745
N-(1H-indol-3-ylmethyl)pyridine-2-carboxamide
CID 110673234
2-(1H-indol-3-yl)-N-(1-pyridin-4-ylethyl)acetamide
CID 17427007
2-(1H-indol-3-yl)-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 40810685
2-(1H-indol-3-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716224
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
N-but-3-yn-2-yl-2-(1H-indol-3-yl)acetamide
CID 114389821
2-(aminomethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66377414
N-(imidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-(1H-indol-3-yl)acetamide
CID 110867045
N-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-2-(1H-indol-3-yl)acetamide
CID 95308809
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-indole-3-carboxamide
CID 47363953

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 171906863) is 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide is C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1nc(C(=O)NCc2ccccn2)cs1.
What is the InChIKey of 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GLRPNNCRQUQVQN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14(26-20(28)10-15-11-24-18-8-3-2-7-17(15)18)22-27-19(13-30-22)21(29)25-12-16-6-4-5-9-23-16/h2-9,11,13-14,24H,10,12H2,1H3,(H,25,29)(H,26,28)/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171906863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).