[(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol

C22H28N6OS — CID 164876165

IUPAC[(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol
SMILESCc1cc(-c2[nH]c3cc(C(O)N4CCN[C@@H](C)C4)sc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C22H28N6OS/c1-12(2)18-19(15-7-13(3)21-24-11-25-28(21)10-15)26-16-8-17(30-20(16)18)22(29)27-6-5-23-14(4)9-27/h7-8,10-12,14,22-23,26,29H,5-6,9H2,1-4H3/t14-,22?/m0/s1
InChIKeyBNUBPAOHIRVYQN-XLEXHMCLSA-N
MW424.57 g/mol
LogP3.66
Rot. Bonds4

About [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol

[(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol (PubChem CID 164876165) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol
PubChem CID164876165
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name[(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol
SMILESCc1cc(-c2[nH]c3cc(C(O)N4CCN[C@@H](C)C4)sc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C22H28N6OS/c1-12(2)18-19(15-7-13(3)21-24-11-25-28(21)10-15)26-16-8-17(30-20(16)18)22(29)27-6-5-23-14(4)9-27/h7-8,10-12,14,22-23,26,29H,5-6,9H2,1-4H3/t14-,22?/m0/s1
InChIKeyBNUBPAOHIRVYQN-XLEXHMCLSA-N
XLogP3.66
TPSA81.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol?
The IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol (CID 164876165) is [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol.
What is the SMILES notation for [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol?
The canonical SMILES for [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol is Cc1cc(-c2[nH]c3cc(C(O)N4CCN[C@@H](C)C4)sc3c2C(C)C)cn2ncnc12.
What is the InChIKey of [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol?
The InChIKey is BNUBPAOHIRVYQN-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-12(2)18-19(15-7-13(3)21-24-11-25-28(21)10-15)26-16-8-17(30-20(16)18)22(29)27-6-5-23-14(4)9-27/h7-8,10-12,14,22-23,26,29H,5-6,9H2,1-4H3/t14-,22?/m0/s1.
What are the key properties of [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol?
[(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol has a molecular weight of 424.57 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpiperazin-1-yl]-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-2-yl]methanol is sourced from PubChem (CID 164876165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).