5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C13H21N5O3S — CID 150007677

IUPAC5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCN1CCN(CCCNC(=O)Nc2sncc2C(=O)O)CC1
InChIInChI=1S/C13H21N5O3S/c1-17-5-7-18(8-6-17)4-2-3-14-13(21)16-11-10(12(19)20)9-15-22-11/h9H,2-8H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyDCQBQEFNRRVUTH-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.60
Rot. Bonds6

About 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 150007677) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID150007677
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCN1CCN(CCCNC(=O)Nc2sncc2C(=O)O)CC1
InChIInChI=1S/C13H21N5O3S/c1-17-5-7-18(8-6-17)4-2-3-14-13(21)16-11-10(12(19)20)9-15-22-11/h9H,2-8H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyDCQBQEFNRRVUTH-UHFFFAOYSA-N
XLogP0.60
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113931
2-(3-morpholin-4-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114115
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 72941301
2-bromo-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 114328411
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
N-[4-(4-methylpiperazin-1-yl)butyl]acetamide
CID 110459248
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]furan-3-carboxamide
CID 106686542
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321
methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate
CID 87099118

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 150007677) is 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is CN1CCN(CCCNC(=O)Nc2sncc2C(=O)O)CC1.
What is the InChIKey of 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is DCQBQEFNRRVUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-17-5-7-18(8-6-17)4-2-3-14-13(21)16-11-10(12(19)20)9-15-22-11/h9H,2-8H2,1H3,(H,19,20)(H2,14,16,21).
What are the key properties of 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 150007677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).