2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid

C18H24N4O4S — CID 119178628

IUPAC2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid
SMILESCc1nn(C)c2sc(C(=O)NC(C)C(=O)N3CCC(CC(=O)O)CC3)cc12
InChIInChI=1S/C18H24N4O4S/c1-10-13-9-14(27-18(13)21(3)20-10)16(25)19-11(2)17(26)22-6-4-12(5-7-22)8-15(23)24/h9,11-12H,4-8H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyJWNWGHJULUULNL-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.77
Rot. Bonds5

About 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid

2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid (PubChem CID 119178628) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid
PubChem CID119178628
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid
SMILESCc1nn(C)c2sc(C(=O)NC(C)C(=O)N3CCC(CC(=O)O)CC3)cc12
InChIInChI=1S/C18H24N4O4S/c1-10-13-9-14(27-18(13)21(3)20-10)16(25)19-11(2)17(26)22-6-4-12(5-7-22)8-15(23)24/h9,11-12H,4-8H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyJWNWGHJULUULNL-UHFFFAOYSA-N
XLogP1.77
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid (CID 119178628) is 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid is Cc1nn(C)c2sc(C(=O)NC(C)C(=O)N3CCC(CC(=O)O)CC3)cc12.
What is the InChIKey of 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid?
The InChIKey is JWNWGHJULUULNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-10-13-9-14(27-18(13)21(3)20-10)16(25)19-11(2)17(26)22-6-4-12(5-7-22)8-15(23)24/h9,11-12H,4-8H2,1-3H3,(H,19,25)(H,23,24).
What are the key properties of 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid?
2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid has a molecular weight of 392.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).