N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide

C22H23N5O2S — CID 139351873

IUPACN-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1CO)c1csc(CCNCc2cc3ccccc3[nH]2)n1
InChIInChI=1S/C22H23N5O2S/c28-13-16-5-3-8-24-19(16)12-25-22(29)20-14-30-21(27-20)7-9-23-11-17-10-15-4-1-2-6-18(15)26-17/h1-6,8,10,14,23,26,28H,7,9,11-13H2,(H,25,29)
InChIKeyRQTMVFKQDQYYAZ-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.77
Rot. Bonds9

About N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide

N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 139351873) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID139351873
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1CO)c1csc(CCNCc2cc3ccccc3[nH]2)n1
InChIInChI=1S/C22H23N5O2S/c28-13-16-5-3-8-24-19(16)12-25-22(29)20-14-30-21(27-20)7-9-23-11-17-10-15-4-1-2-6-18(15)26-17/h1-6,8,10,14,23,26,28H,7,9,11-13H2,(H,25,29)
InChIKeyRQTMVFKQDQYYAZ-UHFFFAOYSA-N
XLogP2.77
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052434
2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129067195
2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 140928409
2-[2-[[2-(1H-benzimidazol-2-yl)acetyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 129052446
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067099
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067209
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052139
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052200
N-(1H-indol-2-ylmethyl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide
CID 56822183
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052310
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-piperazin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 163716088
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 129067232

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 139351873) is N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncccc1CO)c1csc(CCNCc2cc3ccccc3[nH]2)n1.
What is the InChIKey of N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RQTMVFKQDQYYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-13-16-5-3-8-24-19(16)12-25-22(29)20-14-30-21(27-20)7-9-23-11-17-10-15-4-1-2-6-18(15)26-17/h1-6,8,10,14,23,26,28H,7,9,11-13H2,(H,25,29).
What are the key properties of N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide?
N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139351873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).