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

C21H22N6S — CID 24831621

IUPAC2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile
SMILESCN1CCN(c2ccnc(Nc3ncc(-c4ccc(CC#N)cc4)s3)c2)CC1
InChIInChI=1S/C21H22N6S/c1-26-10-12-27(13-11-26)18-7-9-23-20(14-18)25-21-24-15-19(28-21)17-4-2-16(3-5-17)6-8-22/h2-5,7,9,14-15H,6,10-13H2,1H3,(H,23,24,25)
InChIKeyMSZRGDSYWCDDDQ-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.77
Rot. Bonds5

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

2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile (PubChem CID 24831621) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile
PubChem CID24831621
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile
SMILESCN1CCN(c2ccnc(Nc3ncc(-c4ccc(CC#N)cc4)s3)c2)CC1
InChIInChI=1S/C21H22N6S/c1-26-10-12-27(13-11-26)18-7-9-23-20(14-18)25-21-24-15-19(28-21)17-4-2-16(3-5-17)6-8-22/h2-5,7,9,14-15H,6,10-13H2,1H3,(H,23,24,25)
InChIKeyMSZRGDSYWCDDDQ-UHFFFAOYSA-N
XLogP3.77
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile (CID 24831621) is 2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile is CN1CCN(c2ccnc(Nc3ncc(-c4ccc(CC#N)cc4)s3)c2)CC1.
What is the InChIKey of 2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile?
The InChIKey is MSZRGDSYWCDDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c1-26-10-12-27(13-11-26)18-7-9-23-20(14-18)25-21-24-15-19(28-21)17-4-2-16(3-5-17)6-8-22/h2-5,7,9,14-15H,6,10-13H2,1H3,(H,23,24,25).
What are the key properties of 2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile?
2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile has a molecular weight of 390.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]phenyl]acetonitrile is sourced from PubChem (CID 24831621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).