3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C14H18N4O3S — CID 73344601

IUPAC3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C1CCN(CCC(=O)Nc2nc3c(s2)CCCC3)C(=O)N1
InChIInChI=1S/C14H18N4O3S/c19-11(5-7-18-8-6-12(20)17-14(18)21)16-13-15-9-3-1-2-4-10(9)22-13/h1-8H2,(H,15,16,19)(H,17,20,21)
InChIKeyHQWVOZDVFGMCMM-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.29
Rot. Bonds4

About 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 73344601) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID73344601
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C1CCN(CCC(=O)Nc2nc3c(s2)CCCC3)C(=O)N1
InChIInChI=1S/C14H18N4O3S/c19-11(5-7-18-8-6-12(20)17-14(18)21)16-13-15-9-3-1-2-4-10(9)22-13/h1-8H2,(H,15,16,19)(H,17,20,21)
InChIKeyHQWVOZDVFGMCMM-UHFFFAOYSA-N
XLogP1.29
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dioxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 92548275
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 24604003
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
CID 51548054
2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 4263721
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47071312
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 30376746
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 30376724
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(4-methylpyrazol-1-yl)propanamide
CID 86832668
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 2942858
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-(methylamino)butanamide
CID 119743801

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 73344601) is 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is O=C1CCN(CCC(=O)Nc2nc3c(s2)CCCC3)C(=O)N1.
What is the InChIKey of 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is HQWVOZDVFGMCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c19-11(5-7-18-8-6-12(20)17-14(18)21)16-13-15-9-3-1-2-4-10(9)22-13/h1-8H2,(H,15,16,19)(H,17,20,21).
What are the key properties of 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 322.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 73344601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).