methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C26H27N7O3S2 — CID 135805917

IUPACmethyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C26H27N7O3S2/c1-16(2)13-14-36-19-11-9-17(10-12-19)22-21(24(34)35-3)20(27-25-29-31-32-33(22)25)15-37-26-30-28-23(38-26)18-7-5-4-6-8-18/h4-12,16,22H,13-15H2,1-3H3,(H,27,29,32)
InChIKeyWAUDKBXHPBWOBN-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.85
Rot. Bonds10

About methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805917) has the molecular formula C26H27N7O3S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135805917
Molecular FormulaC26H27N7O3S2
Molecular Weight549.68 g/mol
Exact Mass549.16
IUPAC Namemethyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C26H27N7O3S2/c1-16(2)13-14-36-19-11-9-17(10-12-19)22-21(24(34)35-3)20(27-25-29-31-32-33(22)25)15-37-26-30-28-23(38-26)18-7-5-4-6-8-18/h4-12,16,22H,13-15H2,1-3H3,(H,27,29,32)
InChIKeyWAUDKBXHPBWOBN-UHFFFAOYSA-N
XLogP4.85
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805917) is methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc(OCCC(C)C)cc1.
What is the InChIKey of methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WAUDKBXHPBWOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S2/c1-16(2)13-14-36-19-11-9-17(10-12-19)22-21(24(34)35-3)20(27-25-29-31-32-33(22)25)15-37-26-30-28-23(38-26)18-7-5-4-6-8-18/h4-12,16,22H,13-15H2,1-3H3,(H,27,29,32).
What are the key properties of methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 549.68 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(3-methylbutoxy)phenyl]-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).