2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H20N4O3S — CID 66374308

IUPAC2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCCCNC1CC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H20N4O3S/c1-8(11-17-10(7-21-11)12(18)19)16-13(20)15-6-2-5-14-9-3-4-9/h7-9,14H,2-6H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyKFGJBOKHRZDTCP-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.34
Rot. Bonds8

About 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374308) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374308
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCCCNC1CC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H20N4O3S/c1-8(11-17-10(7-21-11)12(18)19)16-13(20)15-6-2-5-14-9-3-4-9/h7-9,14H,2-6H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyKFGJBOKHRZDTCP-UHFFFAOYSA-N
XLogP1.34
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(cyclopropylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379233
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
2-[1-(3-ethoxypropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372944
2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114264989
2-[1-[(4-methylcyclohexyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375442
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696775
2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374683
2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372633
2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373884
2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375119
2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374694

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374308) is 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NCCCNC1CC1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KFGJBOKHRZDTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8(11-17-10(7-21-11)12(18)19)16-13(20)15-6-2-5-14-9-3-4-9/h7-9,14H,2-6H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.40 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).