5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide

C22H26N8O2S — CID 15979751

IUPAC5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1
InChIInChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)
InChIKeyLYIJASRYGMSEKR-UHFFFAOYSA-N
MW466.57 g/mol
LogP1.70
Rot. Bonds7

About 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide

5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide (PubChem CID 15979751) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide
PubChem CID15979751
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1
InChIInChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)
InChIKeyLYIJASRYGMSEKR-UHFFFAOYSA-N
XLogP1.70
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide?
The IUPAC name of 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide (CID 15979751) is 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide is CC(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCCN)c4)s3)c2)CC1.
What is the InChIKey of 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide?
The InChIKey is LYIJASRYGMSEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28).
What are the key properties of 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide?
5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-N-(2-aminoethyl)pyridine-3-carboxamide is sourced from PubChem (CID 15979751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).