N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide

C21H19N5O3S2 — CID 2564019

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N5O3S2/c1-25(16(27)12-30-21-23-14-9-5-6-10-15(14)31-21)17-18(22)26(20(29)24-19(17)28)11-13-7-3-2-4-8-13/h2-10H,11-12,22H2,1H3,(H,24,28,29)
InChIKeyYNLSWMSLPBTXLV-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.53
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide (PubChem CID 2564019) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide
PubChem CID2564019
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N5O3S2/c1-25(16(27)12-30-21-23-14-9-5-6-10-15(14)31-21)17-18(22)26(20(29)24-19(17)28)11-13-7-3-2-4-8-13/h2-10H,11-12,22H2,1H3,(H,24,28,29)
InChIKeyYNLSWMSLPBTXLV-UHFFFAOYSA-N
XLogP2.53
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide (CID 2564019) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide is CN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide?
The InChIKey is YNLSWMSLPBTXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-25(16(27)12-30-21-23-14-9-5-6-10-15(14)31-21)17-18(22)26(20(29)24-19(17)28)11-13-7-3-2-4-8-13/h2-10H,11-12,22H2,1H3,(H,24,28,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide has a molecular weight of 453.55 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 2564019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).