N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

C21H19N5O3S — CID 46452130

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C21H19N5O3S/c1-11(19-23-15-5-3-4-6-16(15)30-19)25(2)20(28)12-9-14-17(22-10-12)26(13-7-8-13)21(29)24-18(14)27/h3-6,9-11,13H,7-8H2,1-2H3,(H,24,27,29)
InChIKeyRAERVAJIOCPWMP-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.86
Rot. Bonds4

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46452130) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID46452130
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C21H19N5O3S/c1-11(19-23-15-5-3-4-6-16(15)30-19)25(2)20(28)12-9-14-17(22-10-12)26(13-7-8-13)21(29)24-18(14)27/h3-6,9-11,13H,7-8H2,1-2H3,(H,24,27,29)
InChIKeyRAERVAJIOCPWMP-UHFFFAOYSA-N
XLogP2.86
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 46452130) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is CC(c1nc2ccccc2s1)N(C)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RAERVAJIOCPWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-11(19-23-15-5-3-4-6-16(15)30-19)25(2)20(28)12-9-14-17(22-10-12)26(13-7-8-13)21(29)24-18(14)27/h3-6,9-11,13H,7-8H2,1-2H3,(H,24,27,29).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46452130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).