1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one

C19H20N8OS — CID 122443877

IUPAC1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
SMILESNc1nc(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c2ncsc2n1
InChIInChI=1S/C19H20N8OS/c20-19-24-17(16-18(25-19)29-11-21-16)27-9-7-26(8-10-27)15(28)6-5-14-22-12-3-1-2-4-13(12)23-14/h1-4,11H,5-10H2,(H,22,23)(H2,20,24,25)
InChIKeyVDOCRGMBLOTTHT-UHFFFAOYSA-N
MW408.49 g/mol
LogP1.83
Rot. Bonds4

About 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one

1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one (PubChem CID 122443877) has the molecular formula C19H20N8OS and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
PubChem CID122443877
Molecular FormulaC19H20N8OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
SMILESNc1nc(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c2ncsc2n1
InChIInChI=1S/C19H20N8OS/c20-19-24-17(16-18(25-19)29-11-21-16)27-9-7-26(8-10-27)15(28)6-5-14-22-12-3-1-2-4-13(12)23-14/h1-4,11H,5-10H2,(H,22,23)(H2,20,24,25)
InChIKeyVDOCRGMBLOTTHT-UHFFFAOYSA-N
XLogP1.83
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one (CID 122443877) is 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one is Nc1nc(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c2ncsc2n1.
What is the InChIKey of 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one?
The InChIKey is VDOCRGMBLOTTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8OS/c20-19-24-17(16-18(25-19)29-11-21-16)27-9-7-26(8-10-27)15(28)6-5-14-22-12-3-1-2-4-13(12)23-14/h1-4,11H,5-10H2,(H,22,23)(H2,20,24,25).
What are the key properties of 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one?
1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one has a molecular weight of 408.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-3-(1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 122443877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).