N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide

C21H27N5O3S — CID 29310138

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O3S/c1-3-5-13-26-19(22)18(20(28)24-21(26)29)25(4-2)17(27)12-8-11-16-23-14-9-6-7-10-15(14)30-16/h6-7,9-10H,3-5,8,11-13,22H2,1-2H3,(H,24,28,29)
InChIKeyJTIADPDCBKDVBR-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.90
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide (PubChem CID 29310138) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide
PubChem CID29310138
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O3S/c1-3-5-13-26-19(22)18(20(28)24-21(26)29)25(4-2)17(27)12-8-11-16-23-14-9-6-7-10-15(14)30-16/h6-7,9-10H,3-5,8,11-13,22H2,1-2H3,(H,24,28,29)
InChIKeyJTIADPDCBKDVBR-UHFFFAOYSA-N
XLogP2.90
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenylbutanamide
CID 55754269
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide
CID 2707131
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-phenoxypropanamide
CID 29310095
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-oxo-3H-quinazolin-2-yl)-N-propylpropanamide
CID 135857713
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(1-methylpyrazol-4-yl)propanamide
CID 55875564
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(2-methylphenyl)sulfanylacetamide
CID 29310183
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
4-(1,3-benzothiazol-2-yl)-N-butyl-N-ethylbutanamide
CID 78783707
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)acetamide
CID 18087322
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-benzylpiperazin-1-yl)-N-ethylacetamide
CID 43012919
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide
CID 26206386
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-ethoxy-N-ethylbenzamide
CID 18077269

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide (CID 29310138) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide is CCCCn1c(N)c(N(CC)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide?
The InChIKey is JTIADPDCBKDVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-3-5-13-26-19(22)18(20(28)24-21(26)29)25(4-2)17(27)12-8-11-16-23-14-9-6-7-10-15(14)30-16/h6-7,9-10H,3-5,8,11-13,22H2,1-2H3,(H,24,28,29).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide has a molecular weight of 429.55 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide is sourced from PubChem (CID 29310138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).