3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide

C20H22N6OS — CID 24831626

IUPAC3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide
SMILESCN1CCN(c2ccnc(Nc3ncc(-c4cccc(C(N)=O)c4)s3)c2)CC1
InChIInChI=1S/C20H22N6OS/c1-25-7-9-26(10-8-25)16-5-6-22-18(12-16)24-20-23-13-17(28-20)14-3-2-4-15(11-14)19(21)27/h2-6,11-13H,7-10H2,1H3,(H2,21,27)(H,22,23,24)
InChIKeyYJOVSDVPXNQCQE-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.80
Rot. Bonds5

About 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide

3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide (PubChem CID 24831626) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide
PubChem CID24831626
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide
SMILESCN1CCN(c2ccnc(Nc3ncc(-c4cccc(C(N)=O)c4)s3)c2)CC1
InChIInChI=1S/C20H22N6OS/c1-25-7-9-26(10-8-25)16-5-6-22-18(12-16)24-20-23-13-17(28-20)14-3-2-4-15(11-14)19(21)27/h2-6,11-13H,7-10H2,1H3,(H2,21,27)(H,22,23,24)
InChIKeyYJOVSDVPXNQCQE-UHFFFAOYSA-N
XLogP2.80
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide?
The IUPAC name of 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide (CID 24831626) is 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide.
What is the SMILES notation for 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide?
The canonical SMILES for 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide is CN1CCN(c2ccnc(Nc3ncc(-c4cccc(C(N)=O)c4)s3)c2)CC1.
What is the InChIKey of 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide?
The InChIKey is YJOVSDVPXNQCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-25-7-9-26(10-8-25)16-5-6-22-18(12-16)24-20-23-13-17(28-20)14-3-2-4-15(11-14)19(21)27/h2-6,11-13H,7-10H2,1H3,(H2,21,27)(H,22,23,24).
What are the key properties of 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide?
3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide has a molecular weight of 394.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 24831626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).