N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

C18H21N4O4S+ — CID 8852751

IUPACN-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1nc(C[NH+]2CCOCC2)cs1
InChIInChI=1S/C18H20N4O4S/c23-16(9-15-17(24)20-13-3-1-2-4-14(13)26-15)21-18-19-12(11-27-18)10-22-5-7-25-8-6-22/h1-4,11,15H,5-10H2,(H,20,24)(H,19,21,23)/p+1/t15-/m0/s1
InChIKeySSWQIWITUFKLAL-HNNXBMFYSA-O
MW389.46 g/mol
LogP0.29
Rot. Bonds5

About N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (PubChem CID 8852751) has the molecular formula C18H21N4O4S+ and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
PubChem CID8852751
Molecular FormulaC18H21N4O4S+
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC NameN-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1nc(C[NH+]2CCOCC2)cs1
InChIInChI=1S/C18H20N4O4S/c23-16(9-15-17(24)20-13-3-1-2-4-14(13)26-15)21-18-19-12(11-27-18)10-22-5-7-25-8-6-22/h1-4,11,15H,5-10H2,(H,20,24)(H,19,21,23)/p+1/t15-/m0/s1
InChIKeySSWQIWITUFKLAL-HNNXBMFYSA-O
XLogP0.29
TPSA93.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The IUPAC name of N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (CID 8852751) is N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.
What is the SMILES notation for N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The canonical SMILES for N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1nc(C[NH+]2CCOCC2)cs1.
What is the InChIKey of N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The InChIKey is SSWQIWITUFKLAL-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H20N4O4S/c23-16(9-15-17(24)20-13-3-1-2-4-14(13)26-15)21-18-19-12(11-27-18)10-22-5-7-25-8-6-22/h1-4,11,15H,5-10H2,(H,20,24)(H,19,21,23)/p+1/t15-/m0/s1.
What are the key properties of N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide has a molecular weight of 389.46 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is sourced from PubChem (CID 8852751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).