4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C22H24N6S — CID 1400587

IUPAC4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2[nH]c(CN3CCN(c4ncnc5sc6c(c45)CCCC6)CC3)nc2c1
InChIInChI=1S/C22H24N6S/c1-4-8-18-15(5-1)20-21(23-14-24-22(20)29-18)28-11-9-27(10-12-28)13-19-25-16-6-2-3-7-17(16)26-19/h2-3,6-7,14H,1,4-5,8-13H2,(H,25,26)
InChIKeyVNGPMHCSXJQAKG-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.77
Rot. Bonds3

About 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 1400587) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID1400587
Molecular FormulaC22H24N6S
Molecular Weight404.54 g/mol
Exact Mass404.18
IUPAC Name4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2[nH]c(CN3CCN(c4ncnc5sc6c(c45)CCCC6)CC3)nc2c1
InChIInChI=1S/C22H24N6S/c1-4-8-18-15(5-1)20-21(23-14-24-22(20)29-18)28-11-9-27(10-12-28)13-19-25-16-6-2-3-7-17(16)26-19/h2-3,6-7,14H,1,4-5,8-13H2,(H,25,26)
InChIKeyVNGPMHCSXJQAKG-UHFFFAOYSA-N
XLogP3.77
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 1400587) is 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccc2[nH]c(CN3CCN(c4ncnc5sc6c(c45)CCCC6)CC3)nc2c1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is VNGPMHCSXJQAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-4-8-18-15(5-1)20-21(23-14-24-22(20)29-18)28-11-9-27(10-12-28)13-19-25-16-6-2-3-7-17(16)26-19/h2-3,6-7,14H,1,4-5,8-13H2,(H,25,26).
What are the key properties of 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 404.54 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 1400587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).