N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide

C16H16N4O2S — CID 121120813

IUPACN-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1ncn(CCNC(=O)c2ccc3ncsc3c2)c(=O)c1C
InChIInChI=1S/C16H16N4O2S/c1-10-11(2)18-8-20(16(10)22)6-5-17-15(21)12-3-4-13-14(7-12)23-9-19-13/h3-4,7-9H,5-6H2,1-2H3,(H,17,21)
InChIKeyGIDCHONFUMZGKA-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.90
Rot. Bonds4

About N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide

N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 121120813) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID121120813
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1ncn(CCNC(=O)c2ccc3ncsc3c2)c(=O)c1C
InChIInChI=1S/C16H16N4O2S/c1-10-11(2)18-8-20(16(10)22)6-5-17-15(21)12-3-4-13-14(7-12)23-9-19-13/h3-4,7-9H,5-6H2,1-2H3,(H,17,21)
InChIKeyGIDCHONFUMZGKA-UHFFFAOYSA-N
XLogP1.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide (CID 121120813) is N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide is Cc1ncn(CCNC(=O)c2ccc3ncsc3c2)c(=O)c1C.
What is the InChIKey of N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is GIDCHONFUMZGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-11(2)18-8-20(16(10)22)6-5-17-15(21)12-3-4-13-14(7-12)23-9-19-13/h3-4,7-9H,5-6H2,1-2H3,(H,17,21).
What are the key properties of N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide?
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 328.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 121120813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).