N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine

C24H35N7OS2 — CID 4840799

About N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine

N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 4840799) has the molecular formula C24H35N7OS2 and a molecular weight of 501.73 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine
• PubChem CID: 4840799
• Molecular Formula: C24H35N7OS2
• Molecular Weight: 501.73 g/mol
• Exact Mass: 501.23
• IUPAC Name: N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine
• SMILES: CCC(c1nnc(Sc2nc(C)nc3sc4c(c23)CCCC4)n1CCN1CCOCC1)N(C)C
• InChI: InChI=1S/C24H35N7OS2/c1-5-18(29(3)4)21-27-28-24(31(21)11-10-30-12-14-32-15-13-30)34-23-20-17-8-6-7-9-19(17)33-22(20)25-16(2)26-23/h18H,5-15H2,1-4H3
• InChIKey: YIZFRFSMAYFDGK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 72.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.73
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine?

The IUPAC name of N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine (CID 4840799) is N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine.

What is the SMILES notation for N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine?

The canonical SMILES for N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine is CCC(c1nnc(Sc2nc(C)nc3sc4c(c23)CCCC4)n1CCN1CCOCC1)N(C)C.

What is the InChIKey of N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine?

The InChIKey is YIZFRFSMAYFDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7OS2/c1-5-18(29(3)4)21-27-28-24(31(21)11-10-30-12-14-32-15-13-30)34-23-20-17-8-6-7-9-19(17)33-22(20)25-16(2)26-23/h18H,5-15H2,1-4H3.

What are the key properties of N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine?

N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 501.73 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 4840799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).