4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile

C22H22N6OS — CID 166968827

IUPAC4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C(=O)N3CCCNC3)sc2-c2cnn(CC3CC3)c2)cc1
InChIInChI=1S/C22H22N6OS/c23-10-15-4-6-17(7-5-15)19-20(18-11-25-28(13-18)12-16-2-3-16)30-21(26-19)22(29)27-9-1-8-24-14-27/h4-7,11,13,16,24H,1-3,8-9,12,14H2
InChIKeyRQWVEIAMVIOYHJ-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.35
Rot. Bonds5

About 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile

4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 166968827) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID166968827
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C(=O)N3CCCNC3)sc2-c2cnn(CC3CC3)c2)cc1
InChIInChI=1S/C22H22N6OS/c23-10-15-4-6-17(7-5-15)19-20(18-11-25-28(13-18)12-16-2-3-16)30-21(26-19)22(29)27-9-1-8-24-14-27/h4-7,11,13,16,24H,1-3,8-9,12,14H2
InChIKeyRQWVEIAMVIOYHJ-UHFFFAOYSA-N
XLogP3.35
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile (CID 166968827) is 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2nc(C(=O)N3CCCNC3)sc2-c2cnn(CC3CC3)c2)cc1.
What is the InChIKey of 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RQWVEIAMVIOYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c23-10-15-4-6-17(7-5-15)19-20(18-11-25-28(13-18)12-16-2-3-16)30-21(26-19)22(29)27-9-1-8-24-14-27/h4-7,11,13,16,24H,1-3,8-9,12,14H2.
What are the key properties of 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile?
4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 418.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 166968827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).