4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid

C11H15N3O3S2 — CID 122093260

IUPAC4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1nc2c(s1)CSCC2
InChIInChI=1S/C11H15N3O3S2/c15-9(16)2-1-4-12-10(17)14-11-13-7-3-5-18-6-8(7)19-11/h1-6H2,(H,15,16)(H2,12,13,14,17)
InChIKeyUTHLGURGTZFJDZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.92
Rot. Bonds5

About 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid

4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid (PubChem CID 122093260) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid
PubChem CID122093260
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1nc2c(s1)CSCC2
InChIInChI=1S/C11H15N3O3S2/c15-9(16)2-1-4-12-10(17)14-11-13-7-3-5-18-6-8(7)19-11/h1-6H2,(H,15,16)(H2,12,13,14,17)
InChIKeyUTHLGURGTZFJDZ-UHFFFAOYSA-N
XLogP1.92
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66176793
4-[(5-propyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 122088969
4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122094408
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824556
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085
N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide
CID 167784663
4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122094987
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-(methylamino)butanamide
CID 119743801
1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 128743141
4-[[4-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122087221
1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea
CID 90625563
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid (CID 122093260) is 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)Nc1nc2c(s1)CSCC2.
What is the InChIKey of 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid?
The InChIKey is UTHLGURGTZFJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c15-9(16)2-1-4-12-10(17)14-11-13-7-3-5-18-6-8(7)19-11/h1-6H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid?
4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 122093260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).