2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C20H24N6OS — CID 3656022

IUPAC2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(NC3CCCCC3)c3ccccc3n2)n[nH]1
InChIInChI=1S/C20H24N6OS/c1-13-11-17(26-25-13)23-18(27)12-28-20-22-16-10-6-5-9-15(16)19(24-20)21-14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H,21,22,24)(H2,23,25,26,27)
InChIKeyXITIAZZGVNTPPT-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.14
Rot. Bonds6

About 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide

2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 3656022) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID3656022
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(NC3CCCCC3)c3ccccc3n2)n[nH]1
InChIInChI=1S/C20H24N6OS/c1-13-11-17(26-25-13)23-18(27)12-28-20-22-16-10-6-5-9-15(16)19(24-20)21-14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H,21,22,24)(H2,23,25,26,27)
InChIKeyXITIAZZGVNTPPT-UHFFFAOYSA-N
XLogP4.14
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 3656022) is 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc(NC3CCCCC3)c3ccccc3n2)n[nH]1.
What is the InChIKey of 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is XITIAZZGVNTPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-13-11-17(26-25-13)23-18(27)12-28-20-22-16-10-6-5-9-15(16)19(24-20)21-14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H,21,22,24)(H2,23,25,26,27).
What are the key properties of 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 396.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 3656022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).