N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide

C18H19N7O4S2 — CID 135900552

About N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide

N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide (PubChem CID 135900552) has the molecular formula C18H19N7O4S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
• PubChem CID: 135900552
• Molecular Formula: C18H19N7O4S2
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.09
• IUPAC Name: N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide
• SMILES: CCc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)cc3)c(=O)[nH]2)s1
• InChI: InChI=1S/C18H19N7O4S2/c1-3-12-24-25-18(31-12)20-11(26)8-30-17-22-14(19)13(16(28)23-17)21-15(27)9-4-6-10(29-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,21,27)(H,20,25,26)(H3,19,22,23,28)
• InChIKey: SATONLOMSSRNAB-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 164.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide (CID 135900552) is N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide is CCc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)cc3)c(=O)[nH]2)s1.

What is the InChIKey of N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?

The InChIKey is SATONLOMSSRNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4S2/c1-3-12-24-25-18(31-12)20-11(26)8-30-17-22-14(19)13(16(28)23-17)21-15(27)9-4-6-10(29-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,21,27)(H,20,25,26)(H3,19,22,23,28).

What are the key properties of N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide?

N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide has a molecular weight of 461.53 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 135900552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).