N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide

C26H22N6O3S — CID 155342518

IUPACN-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide
SMILESCOc1ccccc1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(C3(C#N)CC3)cn2)s1
InChIInChI=1S/C26H22N6O3S/c1-16-11-20(19-5-3-4-6-22(19)34-2)21(13-28-16)23(33)30-24-31-32-25(36-24)35-14-18-8-7-17(12-29-18)26(15-27)9-10-26/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,31,33)
InChIKeyOCIRSVWQKVLJLZ-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.70
Rot. Bonds8

About N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide

N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide (PubChem CID 155342518) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide
PubChem CID155342518
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC NameN-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide
SMILESCOc1ccccc1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(C3(C#N)CC3)cn2)s1
InChIInChI=1S/C26H22N6O3S/c1-16-11-20(19-5-3-4-6-22(19)34-2)21(13-28-16)23(33)30-24-31-32-25(36-24)35-14-18-8-7-17(12-29-18)26(15-27)9-10-26/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,31,33)
InChIKeyOCIRSVWQKVLJLZ-UHFFFAOYSA-N
XLogP4.70
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide (CID 155342518) is N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide is COc1ccccc1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(C3(C#N)CC3)cn2)s1.
What is the InChIKey of N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide?
The InChIKey is OCIRSVWQKVLJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-16-11-20(19-5-3-4-6-22(19)34-2)21(13-28-16)23(33)30-24-31-32-25(36-24)35-14-18-8-7-17(12-29-18)26(15-27)9-10-26/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,31,33).
What are the key properties of N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide?
N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(1-cyanocyclopropyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 155342518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).