N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide

C21H25N5O2S — CID 46881872

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide
SMILESCNc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIInChI=1S/C21H25N5O2S/c1-22-21-26-18(14-29-21)11-20(28)25-17-6-4-15(5-7-17)8-10-24-13-19(27)16-3-2-9-23-12-16/h2-7,9,12,14,19,24,27H,8,10-11,13H2,1H3,(H,22,26)(H,25,28)/t19-/m0/s1
InChIKeyGQMWHWAKKXESKL-IBGZPJMESA-N
MW411.53 g/mol
LogP2.63
Rot. Bonds10

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide (PubChem CID 46881872) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide
PubChem CID46881872
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide
SMILESCNc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIInChI=1S/C21H25N5O2S/c1-22-21-26-18(14-29-21)11-20(28)25-17-6-4-15(5-7-17)8-10-24-13-19(27)16-3-2-9-23-12-16/h2-7,9,12,14,19,24,27H,8,10-11,13H2,1H3,(H,22,26)(H,25,28)/t19-/m0/s1
InChIKeyGQMWHWAKKXESKL-IBGZPJMESA-N
XLogP2.63
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide (CID 46881872) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide is CNc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide?
The InChIKey is GQMWHWAKKXESKL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-22-21-26-18(14-29-21)11-20(28)25-17-6-4-15(5-7-17)8-10-24-13-19(27)16-3-2-9-23-12-16/h2-7,9,12,14,19,24,27H,8,10-11,13H2,1H3,(H,22,26)(H,25,28)/t19-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 46881872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).