N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide

C22H21N5O4S — CID 16548940

IUPACN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc3ncsc3c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N5O4S/c1-31-10-9-26-19(23)18(20(28)25-22(26)30)27(12-14-5-3-2-4-6-14)21(29)15-7-8-16-17(11-15)32-13-24-16/h2-8,11,13H,9-10,12,23H2,1H3,(H,25,28,30)
InChIKeyNORBNOREYCISMD-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.22
Rot. Bonds7

About N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide

N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide (PubChem CID 16548940) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide
PubChem CID16548940
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc3ncsc3c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N5O4S/c1-31-10-9-26-19(23)18(20(28)25-22(26)30)27(12-14-5-3-2-4-6-14)21(29)15-7-8-16-17(11-15)32-13-24-16/h2-8,11,13H,9-10,12,23H2,1H3,(H,25,28,30)
InChIKeyNORBNOREYCISMD-UHFFFAOYSA-N
XLogP2.22
TPSA123.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-1,3-benzothiazole-6-carboxamide
CID 16548964
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-nitrobenzamide
CID 4847794
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-(pyrimidin-2-ylamino)benzamide
CID 25333279
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-(difluoromethoxy)-3-methoxybenzamide
CID 26118391
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methyl-3-nitrobenzamide
CID 26118483
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-(cyclopropanecarbonylamino)benzamide
CID 55335336
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,5-difluorobenzamide
CID 55375335
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 16561096
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(1-methylpyrazol-3-yl)acetamide
CID 166207619
(E)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-phenylprop-2-enamide
CID 7998169
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzylpentanamide
CID 31301943
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-(3,5-dimethylphenoxy)propanamide
CID 35535172

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide (CID 16548940) is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide is COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc3ncsc3c2)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is NORBNOREYCISMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-31-10-9-26-19(23)18(20(28)25-22(26)30)27(12-14-5-3-2-4-6-14)21(29)15-7-8-16-17(11-15)32-13-24-16/h2-8,11,13H,9-10,12,23H2,1H3,(H,25,28,30).
What are the key properties of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide?
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 16548940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).