4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile

C21H25N5S — CID 169180423

IUPAC4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CC2)nc1NC1CCCc2sc(C3CCCCC3)nc21
InChIInChI=1S/C21H25N5S/c22-11-15-12-23-19(13-9-10-13)26-20(15)24-16-7-4-8-17-18(16)25-21(27-17)14-5-2-1-3-6-14/h12-14,16H,1-10H2,(H,23,24,26)
InChIKeySCJPRLGBHSXAMR-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.22
Rot. Bonds4

About 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile

4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile (PubChem CID 169180423) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile
PubChem CID169180423
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CC2)nc1NC1CCCc2sc(C3CCCCC3)nc21
InChIInChI=1S/C21H25N5S/c22-11-15-12-23-19(13-9-10-13)26-20(15)24-16-7-4-8-17-18(16)25-21(27-17)14-5-2-1-3-6-14/h12-14,16H,1-10H2,(H,23,24,26)
InChIKeySCJPRLGBHSXAMR-UHFFFAOYSA-N
XLogP5.22
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile (CID 169180423) is 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile is N#Cc1cnc(C2CC2)nc1NC1CCCc2sc(C3CCCCC3)nc21.
What is the InChIKey of 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile?
The InChIKey is SCJPRLGBHSXAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c22-11-15-12-23-19(13-9-10-13)26-20(15)24-16-7-4-8-17-18(16)25-21(27-17)14-5-2-1-3-6-14/h12-14,16H,1-10H2,(H,23,24,26).
What are the key properties of 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile?
4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile has a molecular weight of 379.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclohexyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]-2-cyclopropylpyrimidine-5-carbonitrile is sourced from PubChem (CID 169180423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).