2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid

C17H24N4O5S — CID 166343820

IUPAC2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)CC1CN(C(=O)C2CCCc3sc(N)nc32)CCO1
InChIInChI=1S/C17H24N4O5S/c1-10(22)21(9-14(23)24)8-11-7-20(5-6-26-11)16(25)12-3-2-4-13-15(12)19-17(18)27-13/h11-12H,2-9H2,1H3,(H2,18,19)(H,23,24)
InChIKeyCTLHGQROZRFYRP-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.31
Rot. Bonds5

About 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid

2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid (PubChem CID 166343820) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid
PubChem CID166343820
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)CC1CN(C(=O)C2CCCc3sc(N)nc32)CCO1
InChIInChI=1S/C17H24N4O5S/c1-10(22)21(9-14(23)24)8-11-7-20(5-6-26-11)16(25)12-3-2-4-13-15(12)19-17(18)27-13/h11-12H,2-9H2,1H3,(H2,18,19)(H,23,24)
InChIKeyCTLHGQROZRFYRP-UHFFFAOYSA-N
XLogP0.31
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid (CID 166343820) is 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid is CC(=O)N(CC(=O)O)CC1CN(C(=O)C2CCCc3sc(N)nc32)CCO1.
What is the InChIKey of 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid?
The InChIKey is CTLHGQROZRFYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-10(22)21(9-14(23)24)8-11-7-20(5-6-26-11)16(25)12-3-2-4-13-15(12)19-17(18)27-13/h11-12H,2-9H2,1H3,(H2,18,19)(H,23,24).
What are the key properties of 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid?
2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid has a molecular weight of 396.47 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 166343820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).