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

C21H25N5O2S — CID 46881871

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1csc(N)n1
InChIInChI=1S/C21H25N5O2S/c1-14(18-13-29-21(22)26-18)20(28)25-17-6-4-15(5-7-17)8-10-24-12-19(27)16-3-2-9-23-11-16/h2-7,9,11,13-14,19,24,27H,8,10,12H2,1H3,(H2,22,26)(H,25,28)/t14?,19-/m0/s1
InChIKeyLZAQXTZRXQHMOK-PKDNWHCCSA-N
MW411.53 g/mol
LogP2.73
Rot. Bonds9

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

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide (PubChem CID 46881871) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide
PubChem CID46881871
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1csc(N)n1
InChIInChI=1S/C21H25N5O2S/c1-14(18-13-29-21(22)26-18)20(28)25-17-6-4-15(5-7-17)8-10-24-12-19(27)16-3-2-9-23-11-16/h2-7,9,11,13-14,19,24,27H,8,10,12H2,1H3,(H2,22,26)(H,25,28)/t14?,19-/m0/s1
InChIKeyLZAQXTZRXQHMOK-PKDNWHCCSA-N
XLogP2.73
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.73
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 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide (CID 46881871) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide is CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1csc(N)n1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide?
The InChIKey is LZAQXTZRXQHMOK-PKDNWHCCSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14(18-13-29-21(22)26-18)20(28)25-17-6-4-15(5-7-17)8-10-24-12-19(27)16-3-2-9-23-11-16/h2-7,9,11,13-14,19,24,27H,8,10,12H2,1H3,(H2,22,26)(H,25,28)/t14?,19-/m0/s1.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide has a molecular weight of 411.53 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide is sourced from PubChem (CID 46881871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).