1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide

C12H19N5O2S2 — CID 106031633

IUPAC1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide
SMILESCC(C)NCCCn1cc(S(=O)(=O)Nc2nccs2)cn1
InChIInChI=1S/C12H19N5O2S2/c1-10(2)13-4-3-6-17-9-11(8-15-17)21(18,19)16-12-14-5-7-20-12/h5,7-10,13H,3-4,6H2,1-2H3,(H,14,16)
InChIKeyTWXYMPJXLGJUEX-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.53
Rot. Bonds8

About 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide

1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide (PubChem CID 106031633) has the molecular formula C12H19N5O2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide
PubChem CID106031633
Molecular FormulaC12H19N5O2S2
Molecular Weight329.45 g/mol
Exact Mass329.10
IUPAC Name1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide
SMILESCC(C)NCCCn1cc(S(=O)(=O)Nc2nccs2)cn1
InChIInChI=1S/C12H19N5O2S2/c1-10(2)13-4-3-6-17-9-11(8-15-17)21(18,19)16-12-14-5-7-20-12/h5,7-10,13H,3-4,6H2,1-2H3,(H,14,16)
InChIKeyTWXYMPJXLGJUEX-UHFFFAOYSA-N
XLogP1.53
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(methylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide
CID 106031715
1-[3-(propylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide
CID 106031917
3-[4-(1,3-thiazol-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513480
1-[2-(propan-2-ylamino)ethyl]-N-pyrimidin-2-ylpyrazole-4-sulfonamide
CID 106072011
4-(propan-2-ylamino)-N-(1,3-thiazol-2-yl)butane-1-sulfonamide
CID 106031673
4-[2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031784
5-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)pyridine-2-sulfonamide
CID 106031744
4-[1-(ethylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43506679
1-[2-(ethylamino)ethyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-sulfonamide
CID 106060932
3-(4-chloropyrazol-1-yl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 19570318
4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)thiophene-2-sulfonamide
CID 106031631
N-(1-methoxy-2-methylpropan-2-yl)-1-[2-(propan-2-ylamino)ethyl]pyrazole-4-sulfonamide
CID 106080694

Frequently Asked Questions

What is the IUPAC name of 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide (CID 106031633) is 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide is CC(C)NCCCn1cc(S(=O)(=O)Nc2nccs2)cn1.
What is the InChIKey of 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide?
The InChIKey is TWXYMPJXLGJUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S2/c1-10(2)13-4-3-6-17-9-11(8-15-17)21(18,19)16-12-14-5-7-20-12/h5,7-10,13H,3-4,6H2,1-2H3,(H,14,16).
What are the key properties of 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide?
1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide has a molecular weight of 329.45 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(propan-2-ylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 106031633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).