2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide

C21H24N4O2S — CID 118753479

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide
SMILESNc1nc(CC(=O)N[14c]2[14cH][14cH][14c](CCNC[C@H](O)c3ccccc3)[14cH][14cH]2)cs1
InChIInChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1/i6+2,7+2,8+2,9+2,15+2,17+2
InChIKeyPBAPPPCECJKMCM-NDAYHVAPSA-N
MW408.47 g/mol
LogP2.77
Rot. Bonds9

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide (PubChem CID 118753479) has the molecular formula C21H24N4O2S and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide
PubChem CID118753479
Molecular FormulaC21H24N4O2S
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide
SMILESNc1nc(CC(=O)N[14c]2[14cH][14cH][14c](CCNC[C@H](O)c3ccccc3)[14cH][14cH]2)cs1
InChIInChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1/i6+2,7+2,8+2,9+2,15+2,17+2
InChIKeyPBAPPPCECJKMCM-NDAYHVAPSA-N
XLogP2.77
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide (CID 118753479) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide is Nc1nc(CC(=O)N[14c]2[14cH][14cH][14c](CCNC[C@H](O)c3ccccc3)[14cH][14cH]2)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide?
The InChIKey is PBAPPPCECJKMCM-NDAYHVAPSA-N. The full InChI is InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1/i6+2,7+2,8+2,9+2,15+2,17+2.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide has a molecular weight of 408.47 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 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl](1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl]acetamide is sourced from PubChem (CID 118753479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).