2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

C19H18N4O2S2 — CID 45166747

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
SMILESCc1csc(SCC(=O)NCC2Cc3cc(-c4cncnc4)ccc3O2)n1
InChIInChI=1S/C19H18N4O2S2/c1-12-9-26-19(23-12)27-10-18(24)22-8-16-5-14-4-13(2-3-17(14)25-16)15-6-20-11-21-7-15/h2-4,6-7,9,11,16H,5,8,10H2,1H3,(H,22,24)
InChIKeyCZVHANZUCJADNJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.12
Rot. Bonds6

About 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (PubChem CID 45166747) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
PubChem CID45166747
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
SMILESCc1csc(SCC(=O)NCC2Cc3cc(-c4cncnc4)ccc3O2)n1
InChIInChI=1S/C19H18N4O2S2/c1-12-9-26-19(23-12)27-10-18(24)22-8-16-5-14-4-13(2-3-17(14)25-16)15-6-20-11-21-7-15/h2-4,6-7,9,11,16H,5,8,10H2,1H3,(H,22,24)
InChIKeyCZVHANZUCJADNJ-UHFFFAOYSA-N
XLogP3.12
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (CID 45166747) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is Cc1csc(SCC(=O)NCC2Cc3cc(-c4cncnc4)ccc3O2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
The InChIKey is CZVHANZUCJADNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-12-9-26-19(23-12)27-10-18(24)22-8-16-5-14-4-13(2-3-17(14)25-16)15-6-20-11-21-7-15/h2-4,6-7,9,11,16H,5,8,10H2,1H3,(H,22,24).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is sourced from PubChem (CID 45166747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).